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ENAMINE-ZINC06087621

 MMsINC code: MMs01655857
Type: Neutral
Formula: C22H26N2O3S
SMILES:   S(=O)(=O)(N1CCCCC1C(=O)NC1CCCc2c1cccc2)c1ccccc1
InChI:   InChI=1/C22H26N2O3S/c25-22(23-20-14-8-10-17-9-4-5-13-19(17)20)21-15-6-7-16-24(21)28(26,27)18-11-2-1-3-12-18/h1-5,9,11-13,20-21H,6-8,10,14-16H2,(H,23,25)/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.527 g/mol  logS: -4.89392  SlogP: 3.51907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1272  Sterimol/B1: 2.097  Sterimol/B2: 2.2899  Sterimol/B3: 6.31036
  Sterimol/B4: 8.49718  Sterimol/L: 15.5156 
 
 Surface and Volume Properties
  Accessible surface: 613.893  Positive charged surface: 391.929  Negative charged surface: 221.964  Volume: 375.75
  Hydrophobic surface: 558.389  Hydrophilic surface: 55.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.