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CHEMBRIDGE-ZINC00506120

 MMsINC code: MMs00630477
Type: Neutral
Formula: C12H12N2OS
SMILES:   s1ccnc1NC(=O)c1cc(cc(c1)C)C
InChI:   InChI=1/C12H12N2OS/c1-8-5-9(2)7-10(6-8)11(15)14-12-13-3-4-16-12/h3-7H,1-2H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=47.0165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.307 g/mol  logS: -3.77408  SlogP: 3.01224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00948812  Sterimol/B1: 2.11007  Sterimol/B2: 2.51221  Sterimol/B3: 2.51534
  Sterimol/B4: 7.24877  Sterimol/L: 14.0895 
 
 Surface and Volume Properties
  Accessible surface: 448.288  Positive charged surface: 257.245  Negative charged surface: 191.043  Volume: 222.25
  Hydrophobic surface: 381.342  Hydrophilic surface: 66.946
 
 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.