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ASINEX-ZINC04954039

 MMsINC code: MMs00412501
Type: Neutral
Formula: C16H10N2O4S2
SMILES:   S1\C(=C/c2cccc([N+](=O)[O-])c2O)\C(=O)N(c2ccccc2)C1=S
InChI:   InChI=1/C16H10N2O4S2/c19-14-10(5-4-8-12(14)18(21)22)9-13-15(20)17(16(23)24-13)11-6-2-1-3-7-11/h1-9,19H/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.398 g/mol  logS: -6.49009  SlogP: 3.7062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913157  Sterimol/B1: 2.48663  Sterimol/B2: 3.39537  Sterimol/B3: 4.02157
  Sterimol/B4: 7.34002  Sterimol/L: 14.8429 
 
 Surface and Volume Properties
  Accessible surface: 552.917  Positive charged surface: 226.18  Negative charged surface: 326.737  Volume: 295.375
  Hydrophobic surface: 316.182  Hydrophilic surface: 236.735
 
 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.