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IBS-ZINC02343379

 MMsINC code: MMs01838035
Type: Neutral
Formula: C17H16ClN3O2S2
SMILES:   Clc1cc(NC(=O)CSc2ncnc3sc(C)c(c23)C)ccc1OC
InChI:   InChI=1/C17H16ClN3O2S2/c1-9-10(2)25-17-15(9)16(19-8-20-17)24-7-14(22)21-11-4-5-13(23-3)12(18)6-11/h4-6,8H,7H2,1-3H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.919 g/mol  logS: -7.14029  SlogP: 4.70094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140032  Sterimol/B1: 2.68015  Sterimol/B2: 2.89501  Sterimol/B3: 3.35165
  Sterimol/B4: 7.73214  Sterimol/L: 18.9395 
 
 Surface and Volume Properties
  Accessible surface: 633.848  Positive charged surface: 366.92  Negative charged surface: 262.19  Volume: 339.625
  Hydrophobic surface: 497.123  Hydrophilic surface: 136.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.