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ENAMINE-ZINC02630473

 MMsINC code: MMs01261841
Type: Neutral
Formula: C16H14N4O3S
SMILES:   S(Cc1ccc([N+](=O)[O-])cc1)c1nncn1-c1ccc(OC)cc1
InChI:   InChI=1/C16H14N4O3S/c1-23-15-8-6-13(7-9-15)19-11-17-18-16(19)24-10-12-2-4-14(5-3-12)20(21)22/h2-9,11H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.379 g/mol  logS: -5.9329  SlogP: 3.7428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706068  Sterimol/B1: 2.27715  Sterimol/B2: 3.47802  Sterimol/B3: 3.93689
  Sterimol/B4: 9.40576  Sterimol/L: 15.7173 
 
 Surface and Volume Properties
  Accessible surface: 579.314  Positive charged surface: 310.804  Negative charged surface: 268.51  Volume: 304.125
  Hydrophobic surface: 414.221  Hydrophilic surface: 165.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.