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PUBCHEM-ZINC05444269
MMsINC code: MMs03270785
Type:
Neutral
Formula:
C
1
8
H
3
4
N
2
O
6
S
SMILES:
S(C)C1OC(C(NC(=O)C2N(CC(C2)CCC)C)C(O)C)C(O)C(O)C1O
InChI:
InChI=1/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10+,11-,12-,13-,14+,15+,16+,18+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=292.968 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 406.544 g/mol
logS: -2.12673
SlogP: -0.857
Reactive groups: 0
Topological Properties
Globularity: 0.200056
Sterimol/B1: 3.99501
Sterimol/B2: 5.01804
Sterimol/B3: 5.19085
Sterimol/B4: 6.3075
Sterimol/L: 15.7578
Surface and Volume Properties
Accessible surface: 614.777
Positive charged surface: 454.748
Negative charged surface: 160.029
Volume: 380.5
Hydrophobic surface: 404.095
Hydrophilic surface: 210.682
Pharmacophoric Properties
Hydrogen bond donors: 5
Hydrogen bond acceptors: 7
Acid groups: 0
Basic groups: 0
Chiral centers: 9
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
MMs03270786
PUBCHEM-ZINC05444269