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CHEMBRIDGE-ZINC00615365

 MMsINC code: MMs00634340
Type: Neutral
Formula: C9H12N2OS2
SMILES:   s1cccc1C(=O)NC(=S)NC(C)C
InChI:   InChI=1/C9H12N2OS2/c1-6(2)10-9(13)11-8(12)7-4-3-5-14-7/h3-6H,1-2H3,(H2,10,11,12,13)

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Potential Energy
Epot(MMFF94)=45.0222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.34 g/mol  logS: -3.45559  SlogP: 1.7608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393903  Sterimol/B1: 2.41066  Sterimol/B2: 2.71469  Sterimol/B3: 3.95292
  Sterimol/B4: 5.35748  Sterimol/L: 14.3078 
 
 Surface and Volume Properties
  Accessible surface: 437.198  Positive charged surface: 221.815  Negative charged surface: 215.382  Volume: 207.75
  Hydrophobic surface: 284.063  Hydrophilic surface: 153.135
 
 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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Ions/Tautomers related molecules: no related molecules available.