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OTAVA-ZINC01108649

 MMsINC code: MMs02559123
Type: Neutral
Formula: C21H18N2O2S2
SMILES:   s1c2c(nc1-c1cc(NS(=O)(=O)c3cc(ccc3C)C)ccc1)cccc2
InChI:   InChI=1/C21H18N2O2S2/c1-14-10-11-15(2)20(12-14)27(24,25)23-17-7-5-6-16(13-17)21-22-18-8-3-4-9-19(18)26-21/h3-13,23H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.519 g/mol  logS: -7.05188  SlogP: 5.38094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194291  Sterimol/B1: 2.36101  Sterimol/B2: 5.05451  Sterimol/B3: 5.50244
  Sterimol/B4: 7.84905  Sterimol/L: 16.1556 
 
 Surface and Volume Properties
  Accessible surface: 633.288  Positive charged surface: 325.198  Negative charged surface: 308.09  Volume: 357.75
  Hydrophobic surface: 535.213  Hydrophilic surface: 98.075
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.