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ASINEX-ZINC00142501

 MMsINC code: MMs00081847
Type: Tautomer
Formula: C11H10N2OS
SMILES:   s1cc(nc1NC(=O)C)-c1ccccc1
InChI:   InChI=1/C11H10N2OS/c1-8(14)12-11-13-10(7-15-11)9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=39.0052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.28 g/mol  logS: -3.46088  SlogP: 2.7685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0047827  Sterimol/B1: 2.37435  Sterimol/B2: 2.37576  Sterimol/B3: 3.67215
  Sterimol/B4: 4.76921  Sterimol/L: 14.7415 
 
 Surface and Volume Properties
  Accessible surface: 422.365  Positive charged surface: 225.531  Negative charged surface: 196.834  Volume: 204.25
  Hydrophobic surface: 349.997  Hydrophilic surface: 72.368
 
 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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Parent related molecule:


MMs00081846
ASINEX-ZINC00142501