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MAYBRIDGE-ZINC03120400

 MMsINC code: MMs02160566
Type: Neutral
Formula: C15H19NO2S3
SMILES:   S1CCSC1c1cc([N+](=O)[O-])c(SC2CCCCC2)cc1
InChI:   InChI=1/C15H19NO2S3/c17-16(18)13-10-11(15-19-8-9-20-15)6-7-14(13)21-12-4-2-1-3-5-12/h6-7,10,12,15H,1-5,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.52 g/mol  logS: -6.65454  SlogP: 5.5937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519848  Sterimol/B1: 3.38585  Sterimol/B2: 3.81359  Sterimol/B3: 4.22872
  Sterimol/B4: 6.69392  Sterimol/L: 15.6582 
 
 Surface and Volume Properties
  Accessible surface: 550.779  Positive charged surface: 323.211  Negative charged surface: 227.568  Volume: 301.375
  Hydrophobic surface: 386.406  Hydrophilic surface: 164.373
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.