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ENAMINE-ZINC05425914

 MMsINC code: MMs01611571
Type: Neutral
Formula: C20H22N2O3S2
SMILES:   S1CCC(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2)c2c1cccc2
InChI:   InChI=1/C20H22N2O3S2/c23-20(21-18-10-13-26-19-9-2-1-8-17(18)19)15-6-5-7-16(14-15)27(24,25)22-11-3-4-12-22/h1-2,5-9,14,18H,3-4,10-13H2,(H,21,23)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.539 g/mol  logS: -5.13686  SlogP: 3.5335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981124  Sterimol/B1: 2.41917  Sterimol/B2: 3.29323  Sterimol/B3: 6.12173
  Sterimol/B4: 7.61108  Sterimol/L: 17.3624 
 
 Surface and Volume Properties
  Accessible surface: 641.197  Positive charged surface: 379.798  Negative charged surface: 261.399  Volume: 363.5
  Hydrophobic surface: 515.238  Hydrophilic surface: 125.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.