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COMGENEX-ZINC06735792

 MMsINC code: MMs01197932
Type: Neutral
Formula: C13H15N3OS
SMILES:   s1c(cnc1NC(=O)Nc1c(cccc1C)C)C
InChI:   InChI=1/C13H15N3OS/c1-8-5-4-6-9(2)11(8)15-12(17)16-13-14-7-10(3)18-13/h4-7H,1-3H3,(H2,14,15,16,17)

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Potential Energy
Epot(MMFF94)=50.3776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.349 g/mol  logS: -3.35775  SlogP: 3.71236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763658  Sterimol/B1: 2.08144  Sterimol/B2: 3.4381  Sterimol/B3: 3.66612
  Sterimol/B4: 7.25287  Sterimol/L: 15.2565 
 
 Surface and Volume Properties
  Accessible surface: 500.1  Positive charged surface: 303.123  Negative charged surface: 196.978  Volume: 250.25
  Hydrophobic surface: 429.844  Hydrophilic surface: 70.256
 
 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.