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NCID-ZINC01582750

 MMsINC code: MMs02239726
Type: Neutral
Formula: C3H2N2O2S
SMILES:   s1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C3H2N2O2S/c6-5(7)3-4-1-2-8-3/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.127 g/mol  logS: -1.64648  SlogP: 1.0513  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.47608e-07  Sterimol/B1: 2.18345  Sterimol/B2: 2.18655  Sterimol/B3: 2.26533
  Sterimol/B4: 4.40363  Sterimol/L: 8.83892 
 
 Surface and Volume Properties
  Accessible surface: 260.868  Positive charged surface: 90.7771  Negative charged surface: 170.091  Volume: 95.75
  Hydrophobic surface: 144.76  Hydrophilic surface: 116.108
 
 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.