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ASINEX-ZINC01363391

 MMsINC code: MMs00247551
Type: Neutral
Formula: C20H23ClN2O3S2
SMILES:   Clc1ccc(S(=O)(=O)N2CC(CCC2)C(=O)N(Cc2sccc2)C2CC2)cc1
InChI:   InChI=1/C20H23ClN2O3S2/c21-16-5-9-19(10-6-16)28(25,26)22-11-1-3-15(13-22)20(24)23(17-7-8-17)14-18-4-2-12-27-18/h2,4-6,9-10,12,15,17H,1,3,7-8,11,13-14H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439 g/mol  logS: -4.53512  SlogP: 4.2598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135538  Sterimol/B1: 3.62081  Sterimol/B2: 3.92053  Sterimol/B3: 4.65416
  Sterimol/B4: 7.16904  Sterimol/L: 16.4987 
 
 Surface and Volume Properties
  Accessible surface: 649.57  Positive charged surface: 334.385  Negative charged surface: 315.185  Volume: 389
  Hydrophobic surface: 541.176  Hydrophilic surface: 108.394
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.