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ASINEX-ZINC00634472

 MMsINC code: MMs00144003
Type: Neutral
Formula: C19H27ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)N(CC(=O)N2CCCCC2)C2CCCCC2)cc1
InChI:   InChI=1/C19H27ClN2O3S/c20-16-9-11-18(12-10-16)26(24,25)22(17-7-3-1-4-8-17)15-19(23)21-13-5-2-6-14-21/h9-12,17H,1-8,13-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.955 g/mol  logS: -4.3246  SlogP: 3.6759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145033  Sterimol/B1: 3.83346  Sterimol/B2: 4.53687  Sterimol/B3: 5.00918
  Sterimol/B4: 7.14226  Sterimol/L: 16.0262 
 
 Surface and Volume Properties
  Accessible surface: 624.633  Positive charged surface: 384.765  Negative charged surface: 239.868  Volume: 366.25
  Hydrophobic surface: 560.827  Hydrophilic surface: 63.806
 
 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.