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MAYBRIDGE-ZINC00092191

 MMsINC code: MMs02130465
Type: Tautomer
Formula: C13H12N2S
SMILES:   s1cccc1-c1[nH]c2c(n1)c(C)c(cc2)C
InChI:   InChI=1/C13H12N2S/c1-8-5-6-10-12(9(8)2)15-13(14-10)11-4-3-7-16-11/h3-7H,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.319 g/mol  logS: -4.74718  SlogP: 3.90824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0096511  Sterimol/B1: 2.18613  Sterimol/B2: 2.5124  Sterimol/B3: 3.67078
  Sterimol/B4: 5.12394  Sterimol/L: 14.5749 
 
 Surface and Volume Properties
  Accessible surface: 447.613  Positive charged surface: 238.808  Negative charged surface: 208.805  Volume: 221.625
  Hydrophobic surface: 415.753  Hydrophilic surface: 31.86
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02130464
MAYBRIDGE-ZINC00092191