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ENAMINE-ZINC06887134

 MMsINC code: MMs01711575
Type: Neutral
Formula: C14H9N5O3S
SMILES:   S(Oc1cc(-n2nnnc2)ccc1)(=O)(=O)c1cc(ccc1)C#N
InChI:   InChI=1/C14H9N5O3S/c15-9-11-3-1-6-14(7-11)23(20,21)22-13-5-2-4-12(8-13)19-10-16-17-18-19/h1-8,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.324 g/mol  logS: -3.50159  SlogP: 1.30168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998191  Sterimol/B1: 2.20004  Sterimol/B2: 4.4278  Sterimol/B3: 4.86424
  Sterimol/B4: 6.33486  Sterimol/L: 13.5758 
 
 Surface and Volume Properties
  Accessible surface: 495.747  Positive charged surface: 203.826  Negative charged surface: 258.237  Volume: 269
  Hydrophobic surface: 308.448  Hydrophilic surface: 187.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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.