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CHEMBRIDGE-ZINC00142181

 MMsINC code: MMs00591125
Type: Neutral
Formula: C12H12N2OS
SMILES:   S(Cc1ccc(cc1)C)C=1NC(=O)C=CN=1
InChI:   InChI=1/C12H12N2OS/c1-9-2-4-10(5-3-9)8-16-12-13-7-6-11(15)14-12/h2-7H,8H2,1H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=6.57385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.307 g/mol  logS: -3.95626  SlogP: 2.49412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628091  Sterimol/B1: 3.36755  Sterimol/B2: 3.60662  Sterimol/B3: 3.63947
  Sterimol/B4: 4.09911  Sterimol/L: 15.2986 
 
 Surface and Volume Properties
  Accessible surface: 460.094  Positive charged surface: 271.891  Negative charged surface: 188.203  Volume: 221.5
  Hydrophobic surface: 331.519  Hydrophilic surface: 128.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.