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MAYBRIDGE-ZINC03045711

 MMsINC code: MMs02159901
Type: Neutral
Formula: C15H12ClNO2S2
SMILES:   Clc1ccc(cc1)-c1c(C#N)c(sc1C(O)=O)SC(C)C
InChI:   InChI=1/C15H12ClNO2S2/c1-8(2)20-15-11(7-17)12(13(21-15)14(18)19)9-3-5-10(16)6-4-9/h3-6,8H,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.851 g/mol  logS: -6.65963  SlogP: 5.13888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673877  Sterimol/B1: 2.77123  Sterimol/B2: 3.95047  Sterimol/B3: 4.55448
  Sterimol/B4: 6.58699  Sterimol/L: 16.5276 
 
 Surface and Volume Properties
  Accessible surface: 534.061  Positive charged surface: 250.598  Negative charged surface: 283.464  Volume: 288.375
  Hydrophobic surface: 328.999  Hydrophilic surface: 205.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02159902
MAYBRIDGE-ZINC03045711