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PUBCHEM-ZINC04665040

 MMsINC code: MMs03149917
Type: Neutral
Formula: C20H19NO2S2
SMILES:   S(=NS(=O)(=O)c1ccc(cc1)C)(c1ccccc1C)c1ccccc1
InChI:   InChI=1/C20H19NO2S2/c1-16-12-14-19(15-13-16)25(22,23)21-24(18-9-4-3-5-10-18)20-11-7-6-8-17(20)2/h3-15H,1-2H3/t24-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.509 g/mol  logS: -6.78542  SlogP: 5.01734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163845  Sterimol/B1: 4.18502  Sterimol/B2: 4.2801  Sterimol/B3: 4.50875
  Sterimol/B4: 7.5474  Sterimol/L: 14.8442 
 
 Surface and Volume Properties
  Accessible surface: 595.931  Positive charged surface: 326.164  Negative charged surface: 269.767  Volume: 339
  Hydrophobic surface: 562.896  Hydrophilic surface: 33.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  Basic groups: 1
  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.