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ASINEX-ZINC01345740

 MMsINC code: MMs00241664
Type: Neutral
Formula: C23H28N2O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCCc2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C23H28N2O3S/c26-23(24-22-12-6-10-19-9-4-5-11-21(19)22)20-13-15-25(16-14-20)29(27,28)17-18-7-2-1-3-8-18/h1-5,7-9,11,20,22H,6,10,12-17H2,(H,24,26)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.554 g/mol  logS: -4.39267  SlogP: 3.78407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061973  Sterimol/B1: 3.59163  Sterimol/B2: 3.8288  Sterimol/B3: 4.11853
  Sterimol/B4: 7.33036  Sterimol/L: 18.9032 
 
 Surface and Volume Properties
  Accessible surface: 677.837  Positive charged surface: 431.178  Negative charged surface: 246.659  Volume: 394.75
  Hydrophobic surface: 596.53  Hydrophilic surface: 81.307
 
 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.