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ASINEX-ZINC00035109

 MMsINC code: MMs00061255
Type: Neutral
Formula: C15H14N4O2S
SMILES:   S(CC(=O)Nc1ccccc1)c1nnc(n1C)-c1occc1
InChI:   InChI=1/C15H14N4O2S/c1-19-14(12-8-5-9-21-12)17-18-15(19)22-10-13(20)16-11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H,16,20)

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Potential Energy
Epot(MMFF94)=59.1716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.369 g/mol  logS: -5.75007  SlogP: 3.1651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00858794  Sterimol/B1: 2.0552  Sterimol/B2: 2.21174  Sterimol/B3: 3.10745
  Sterimol/B4: 5.91703  Sterimol/L: 19.7244 
 
 Surface and Volume Properties
  Accessible surface: 562.397  Positive charged surface: 320.738  Negative charged surface: 241.659  Volume: 287
  Hydrophobic surface: 446.03  Hydrophilic surface: 116.367
 
 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.