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IBS-ZINC05501270

 MMsINC code: MMs01954227
Type: Ionized
Formula: C17H18NO5S3-
SMILES:   S1\C(=C/c2cc(OC)ccc2OC)\C(=O)N(C(CCSC)C(=O)[O-])C1=S
InChI:   InChI=1/C17H19NO5S3/c1-22-11-4-5-13(23-2)10(8-11)9-14-15(19)18(17(24)26-14)12(16(20)21)6-7-25-3/h4-5,8-9,12H,6-7H2,1-3H3,(H,20,21)/p-1/b14-9-/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.531 g/mol  logS: -5.78865  SlogP: 1.7766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109003  Sterimol/B1: 2.50289  Sterimol/B2: 4.61462  Sterimol/B3: 5.43
  Sterimol/B4: 8.99356  Sterimol/L: 14.8626 
 
 Surface and Volume Properties
  Accessible surface: 659.586  Positive charged surface: 366.456  Negative charged surface: 293.13  Volume: 358.125
  Hydrophobic surface: 411.716  Hydrophilic surface: 247.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01954226
IBS-ZINC05501270