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CHEMSTAR-ZINC01087082

 MMsINC code: MMs01077264
Type: Neutral
Formula: C20H18N2O2S2
SMILES:   s1ccc(C)c1\C=N\c1ccc(S(=O)(=O)N2CCc3c2cccc3)cc1
InChI:   InChI=1/C20H18N2O2S2/c1-15-11-13-25-20(15)14-21-17-6-8-18(9-7-17)26(23,24)22-12-10-16-4-2-3-5-19(16)22/h2-9,11,13-14H,10,12H2,1H3/b21-14+

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Potential Energy
Epot(MMFF94)=77.4373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -5.19805  SlogP: 4.55849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612835  Sterimol/B1: 3.25714  Sterimol/B2: 4.06478  Sterimol/B3: 4.51722
  Sterimol/B4: 5.85392  Sterimol/L: 18.0909 
 
 Surface and Volume Properties
  Accessible surface: 631.042  Positive charged surface: 323.318  Negative charged surface: 307.724  Volume: 350
  Hydrophobic surface: 561.65  Hydrophilic surface: 69.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.