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ENAMINE-ZINC03592152

 MMsINC code: MMs01519049
Type: Neutral
Formula: C14H11N3OS
SMILES:   s1c2cc(ccc2nc1NC(=O)c1ccncc1)C
InChI:   InChI=1/C14H11N3OS/c1-9-2-3-11-12(8-9)19-14(16-11)17-13(18)10-4-6-15-7-5-10/h2-8H,1H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=49.9703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.328 g/mol  logS: -3.8575  SlogP: 3.25202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00277618  Sterimol/B1: 2.18552  Sterimol/B2: 2.51228  Sterimol/B3: 3.91699
  Sterimol/B4: 4.27336  Sterimol/L: 16.436 
 
 Surface and Volume Properties
  Accessible surface: 493.476  Positive charged surface: 291.64  Negative charged surface: 201.836  Volume: 244.875
  Hydrophobic surface: 405.985  Hydrophilic surface: 87.491
 
 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.