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NCID-ZINC05338896
MMsINC code: MMs02452085
Type:
Neutral
Formula:
C
2
6
H
3
3
NO
9
S
SMILES:
S(C)C1=CC=C2C(=CC1=O)C(NC1OC(CO)C(O)C(O)C1O)CCc1c2c(OC)c(OC)
c(OC)c1
InChI:
InChI=1/C26H33NO9S/c1-33-17-9-12-5-7-15(27-26-23(32)22(31)21(30)18(11-28)36-26)14-10-16(29)19(37-4)8-6-13(14)20(12)25(35-3)24(17)34-2/h6,8-10,15,18,21-23,26-28,30-32H,5,7,11H2,1-4H3/t15-,18+,21-,22-,23-,26+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=241.179 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 535.614 g/mol
logS: -4.09847
SlogP: 0.55607
Reactive groups: 1
Topological Properties
Globularity: 0.299099
Sterimol/B1: 3.01044
Sterimol/B2: 3.94677
Sterimol/B3: 6.56535
Sterimol/B4: 12.8206
Sterimol/L: 14.8264
Surface and Volume Properties
Accessible surface: 768.062
Positive charged surface: 564.587
Negative charged surface: 203.475
Volume: 477.375
Hydrophobic surface: 503.591
Hydrophilic surface: 264.471
Pharmacophoric Properties
Hydrogen bond donors: 5
Hydrogen bond acceptors: 10
Acid groups: 0
Basic groups: 0
Chiral centers: 6
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.