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CHEMBRIDGE-ZINC01234189

 MMsINC code: MMs00693282
Type: Neutral
Formula: C8H4N2O4S2
SMILES:   S1\C(=C\c2oc([N+](=O)[O-])cc2)\C(=O)NC1=S
InChI:   InChI=1/C8H4N2O4S2/c11-7-5(16-8(15)9-7)3-4-1-2-6(14-4)10(12)13/h1-3H,(H,9,11,15)/b5-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.262 g/mol  logS: -5.197  SlogP: 1.6766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00161144  Sterimol/B1: 2.15279  Sterimol/B2: 2.51321  Sterimol/B3: 2.55223
  Sterimol/B4: 6.44269  Sterimol/L: 14.0713 
 
 Surface and Volume Properties
  Accessible surface: 418.812  Positive charged surface: 141.423  Negative charged surface: 277.389  Volume: 191
  Hydrophobic surface: 129.77  Hydrophilic surface: 289.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.