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ASINEX-ZINC01363753

 MMsINC code: MMs00247716
Type: Neutral
Formula: C21H25ClN2O3S2
SMILES:   Clc1cc(S(=O)(=O)N2CC(CCC2)C(=O)N(Cc2sccc2)C2CC2)ccc1C
InChI:   InChI=1/C21H25ClN2O3S2/c1-15-6-9-19(12-20(15)22)29(26,27)23-10-2-4-16(13-23)21(25)24(17-7-8-17)14-18-5-3-11-28-18/h3,5-6,9,11-12,16-17H,2,4,7-8,10,13-14H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.027 g/mol  logS: -4.69559  SlogP: 4.56822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848122  Sterimol/B1: 3.75785  Sterimol/B2: 3.84883  Sterimol/B3: 4.46172
  Sterimol/B4: 6.81235  Sterimol/L: 17.8844 
 
 Surface and Volume Properties
  Accessible surface: 679.278  Positive charged surface: 351.842  Negative charged surface: 327.435  Volume: 405.625
  Hydrophobic surface: 561.952  Hydrophilic surface: 117.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.