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ASINEX-ZINC00804731

 MMsINC code: MMs00172044
Type: Neutral
Formula: C11H11N3OS
SMILES:   s1cnnc1NC(=O)Cc1ccc(cc1)C
InChI:   InChI=1/C11H11N3OS/c1-8-2-4-9(5-3-8)6-10(15)13-11-14-12-7-16-11/h2-5,7H,6H2,1H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=47.3837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.295 g/mol  logS: -3.82847  SlogP: 2.02769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806414  Sterimol/B1: 2.77362  Sterimol/B2: 3.61723  Sterimol/B3: 3.62
  Sterimol/B4: 4.75775  Sterimol/L: 15.2774 
 
 Surface and Volume Properties
  Accessible surface: 447.983  Positive charged surface: 254.019  Negative charged surface: 193.964  Volume: 214
  Hydrophobic surface: 325.74  Hydrophilic surface: 122.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.