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CHEMBRIDGE-ZINC00443960

 MMsINC code: MMs00616920
Type: Tautomer
Formula: C15H13ClN2S
SMILES:   Clc1cc2nc(SCc3ccc(cc3)C)[nH]c2cc1
InChI:   InChI=1/C15H13ClN2S/c1-10-2-4-11(5-3-10)9-19-15-17-13-7-6-12(16)8-14(13)18-15/h2-8H,9H2,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.802 g/mol  logS: -6.40383  SlogP: 5.08342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416857  Sterimol/B1: 3.61741  Sterimol/B2: 3.61828  Sterimol/B3: 3.81677
  Sterimol/B4: 4.51089  Sterimol/L: 17.5554 
 
 Surface and Volume Properties
  Accessible surface: 528.342  Positive charged surface: 263.282  Negative charged surface: 265.06  Volume: 269.125
  Hydrophobic surface: 438.665  Hydrophilic surface: 89.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00616919
CHEMBRIDGE-ZINC00443960