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ASINEX-ZINC01357694

 MMsINC code: MMs00244901
Type: Neutral
Formula: C21H25ClN2O3S2
SMILES:   Clc1cc(S(=O)(=O)N2CCC(CC2)C(=O)N(Cc2sccc2)C2CC2)ccc1C
InChI:   InChI=1/C21H25ClN2O3S2/c1-15-4-7-19(13-20(15)22)29(26,27)23-10-8-16(9-11-23)21(25)24(17-5-6-17)14-18-3-2-12-28-18/h2-4,7,12-13,16-17H,5-6,8-11,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7518 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: 0.122065  Sterimol/B1: 2.60686  Sterimol/B2: 2.67066  Sterimol/B3: 5.68441
  Sterimol/B4: 7.73722  Sterimol/L: 17.2767 
 
 Surface and Volume Properties
  Accessible surface: 676.4  Positive charged surface: 347.724  Negative charged surface: 328.675  Volume: 405.625
  Hydrophobic surface: 553.506  Hydrophilic surface: 122.894
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.