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ENAMINE-ZINC06787641

 MMsINC code: MMs01697514
Type: Neutral
Formula: C17H15N3O2S
SMILES:   s1cc(nc1NC(C)c1ccccc1)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H15N3O2S/c1-12(13-6-3-2-4-7-13)18-17-19-16(11-23-17)14-8-5-9-15(10-14)20(21)22/h2-12H,1H3,(H,18,19)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.392 g/mol  logS: -5.93323  SlogP: 4.9869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039428  Sterimol/B1: 2.25375  Sterimol/B2: 3.09488  Sterimol/B3: 5.01411
  Sterimol/B4: 7.01929  Sterimol/L: 16.689 
 
 Surface and Volume Properties
  Accessible surface: 568.783  Positive charged surface: 261.882  Negative charged surface: 306.9  Volume: 300
  Hydrophobic surface: 436.862  Hydrophilic surface: 131.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.