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OAKWOOD-ZINC00335470

 MMsINC code: MMs02542812
Type: Neutral
Formula: C8H6N2O2S
SMILES:   S=C=Nc1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C8H6N2O2S/c1-6-2-3-7(10(11)12)4-8(6)9-5-13/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.214 g/mol  logS: -3.51917  SlogP: 2.63752  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0181889  Sterimol/B1: 2.34357  Sterimol/B2: 2.51229  Sterimol/B3: 3.53807
  Sterimol/B4: 7.24013  Sterimol/L: 10.2764 
 
 Surface and Volume Properties
  Accessible surface: 371.53  Positive charged surface: 134.985  Negative charged surface: 236.545  Volume: 168
  Hydrophobic surface: 179.38  Hydrophilic surface: 192.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.