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SIAL-ZINC04556514
MMsINC code: MMs03922651
Type:
Neutral
Formula:
C
1
5
H
2
3
NO
1
7
S
2
SMILES:
S(OC1C(O)C=C(OC1OC(C(O)C(NC(=O)CC)C=O)C(O)COS(O)(=O)=O)C(O)=
O)(O)(=O)=O
InChI:
InChI=1/C15H23NO17S2/c1-2-10(20)16-6(4-17)11(21)12(8(19)5-30-34(24,25)26)32-15-13(33-35(27,28)29)7(18)3-9(31-15)14(22)23/h3-4,6-8,11-13,15,18-19,21H,2,5H2,1H3,(H,16,20)(H,22,23)(H,24,25,26)(H,27,28,29)/t6-,7+,8+,11-,12+,13+,15+/m0/s1
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=78.7676 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 553.471 g/mol
logS: -0.70767
SlogP: -5.2512
Reactive groups: 1
Topological Properties
Globularity: 0.221955
Sterimol/B1: 4.84889
Sterimol/B2: 5.69695
Sterimol/B3: 5.86581
Sterimol/B4: 6.29287
Sterimol/L: 17.0105
Surface and Volume Properties
Accessible surface: 724.723
Positive charged surface: 397.366
Negative charged surface: 327.357
Volume: 399.125
Hydrophobic surface: 181.202
Hydrophilic surface: 543.521
Pharmacophoric Properties
Hydrogen bond donors: 12
Hydrogen bond acceptors: 17
Acid groups: 0
Basic groups: 0
Chiral centers: 7
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 3
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
MMs03922652
SIAL-ZINC04556514