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IBS-ZINC04832137

 MMsINC code: MMs01899390
Type: Neutral
Formula: C13H10N2O4S2
SMILES:   S1\C(=C/c2ccc([N+](=O)[O-])cc2O)\C(=O)N(CC=C)C1=S
InChI:   InChI=1/C13H10N2O4S2/c1-2-5-14-12(17)11(21-13(14)20)6-8-3-4-9(15(18)19)7-10(8)16/h2-4,6-7,16H,1,5H2/b11-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0975 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: 0.0451625  Sterimol/B1: 2.627  Sterimol/B2: 3.45542  Sterimol/B3: 3.46723
  Sterimol/B4: 6.78538  Sterimol/L: 14.5591 
 
 Surface and Volume Properties
  Accessible surface: 506.588  Positive charged surface: 206.572  Negative charged surface: 300.017  Volume: 265.875
  Hydrophobic surface: 201.321  Hydrophilic surface: 305.267
 
 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.