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ASINEX-ZINC01351061

 MMsINC code: MMs00242958
Type: Neutral
Formula: C19H23ClN2O4S2
SMILES:   Clc1ccccc1CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1
InChI:   InChI=1/C19H23ClN2O4S2/c1-15-6-4-5-13-22(15)28(25,26)18-11-9-17(10-12-18)27(23,24)21-14-16-7-2-3-8-19(16)20/h2-3,7-12,15,21H,4-6,13-14H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.988 g/mol  logS: -4.71997  SlogP: 3.648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668224  Sterimol/B1: 2.44012  Sterimol/B2: 3.74277  Sterimol/B3: 5.58164
  Sterimol/B4: 6.10095  Sterimol/L: 19.7664 
 
 Surface and Volume Properties
  Accessible surface: 658.576  Positive charged surface: 349.307  Negative charged surface: 309.269  Volume: 380
  Hydrophobic surface: 517.402  Hydrophilic surface: 141.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.