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MAYBRIDGE-ZINC00091889

 MMsINC code: MMs02130409
Type: Neutral
Formula: C15H13NO3S2
SMILES:   S1CCSC1c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C15H13NO3S2/c17-16(18)12-3-7-14(8-4-12)19-13-5-1-11(2-6-13)15-20-9-10-21-15/h1-8,15H,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.405 g/mol  logS: -5.94471  SlogP: 4.9612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584215  Sterimol/B1: 2.69267  Sterimol/B2: 3.6267  Sterimol/B3: 3.72309
  Sterimol/B4: 5.32125  Sterimol/L: 16.9044 
 
 Surface and Volume Properties
  Accessible surface: 531.743  Positive charged surface: 262.474  Negative charged surface: 269.269  Volume: 277.625
  Hydrophobic surface: 374.978  Hydrophilic surface: 156.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.