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ASINEX-ZINC00284550

 MMsINC code: MMs00108334
Type: Neutral
Formula: C15H12N2O2S2
SMILES:   s1c2cc([N+](=O)[O-])ccc2nc1SCCc1ccccc1
InChI:   InChI=1/C15H12N2O2S2/c18-17(19)12-6-7-13-14(10-12)21-15(16-13)20-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.405 g/mol  logS: -6.31273  SlogP: 4.53927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435001  Sterimol/B1: 2.4196  Sterimol/B2: 3.61717  Sterimol/B3: 3.61843
  Sterimol/B4: 6.50606  Sterimol/L: 17.1082 
 
 Surface and Volume Properties
  Accessible surface: 551.054  Positive charged surface: 239.941  Negative charged surface: 311.113  Volume: 278.375
  Hydrophobic surface: 409.329  Hydrophilic surface: 141.725
 
 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.