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OAKWOOD-ZINC04244897

 MMsINC code: MMs02549582
Type: Neutral
Formula: C13H11N3O2S
SMILES:   S=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccccc1
InChI:   InChI=1/C13H11N3O2S/c17-16(18)12-8-6-11(7-9-12)15-13(19)14-10-4-2-1-3-5-10/h1-9H,(H2,14,15,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.316 g/mol  logS: -5.25892  SlogP: 3.4037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499939  Sterimol/B1: 2.89229  Sterimol/B2: 2.94255  Sterimol/B3: 3.16053
  Sterimol/B4: 4.73978  Sterimol/L: 15.9575 
 
 Surface and Volume Properties
  Accessible surface: 482.483  Positive charged surface: 224.957  Negative charged surface: 257.526  Volume: 243
  Hydrophobic surface: 315.223  Hydrophilic surface: 167.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.