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MAYBRIDGE-ZINC02144043

 MMsINC code: MMs02158363
Type: Neutral
Formula: C8H6N2O2S
SMILES:   S(Cc1ccccc1[N+](=O)[O-])C#N
InChI:   InChI=1/C8H6N2O2S/c9-6-13-5-7-3-1-2-4-8(7)10(11)12/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.214 g/mol  logS: -3.57388  SlogP: 2.57548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476285  Sterimol/B1: 2.45035  Sterimol/B2: 2.58393  Sterimol/B3: 3.31239
  Sterimol/B4: 6.43236  Sterimol/L: 12.3715 
 
 Surface and Volume Properties
  Accessible surface: 370.331  Positive charged surface: 153.335  Negative charged surface: 216.996  Volume: 166.25
  Hydrophobic surface: 178.522  Hydrophilic surface: 191.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.