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ASINEX-ZINC02911826

 MMsINC code: MMs00281026
Type: Neutral
Formula: C12H11N3O2S
SMILES:   s1ccnc1NC(=O)C(=O)NCc1ccccc1
InChI:   InChI=1/C12H11N3O2S/c16-10(11(17)15-12-13-6-7-18-12)14-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,14,16)(H,13,15,17)

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Potential Energy
Epot(MMFF94)=44.7901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.305 g/mol  logS: -2.99881  SlogP: 1.6644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515463  Sterimol/B1: 2.7686  Sterimol/B2: 3.61708  Sterimol/B3: 3.61988
  Sterimol/B4: 5.25958  Sterimol/L: 16.5297 
 
 Surface and Volume Properties
  Accessible surface: 488.911  Positive charged surface: 276.328  Negative charged surface: 212.583  Volume: 233.25
  Hydrophobic surface: 354.919  Hydrophilic surface: 133.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.