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CHEMBRIDGE-ZINC02896860

 MMsINC code: MMs00738005
Type: Neutral
Formula: C13H10N2O4S2
SMILES:   S1\C(=C\c2cccc([N+](=O)[O-])c2O)\C(=O)N(CC=C)C1=S
InChI:   InChI=1/C13H10N2O4S2/c1-2-6-14-12(17)10(21-13(14)20)7-8-4-3-5-9(11(8)16)15(18)19/h2-5,7,16H,1,6H2/b10-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.365 g/mol  logS: -5.16246  SlogP: 2.6876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307825  Sterimol/B1: 2.37419  Sterimol/B2: 3.70332  Sterimol/B3: 4.00207
  Sterimol/B4: 5.28041  Sterimol/L: 16.4485 
 
 Surface and Volume Properties
  Accessible surface: 502.055  Positive charged surface: 208.83  Negative charged surface: 293.225  Volume: 265.375
  Hydrophobic surface: 212.155  Hydrophilic surface: 289.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.