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ASINEX-ZINC00795384

 MMsINC code: MMs00167160
Type: Neutral
Formula: C19H17ClN2O4S2
SMILES:   Clc1c2c(sc1C(=O)Nc1ccc(S(=O)(=O)N3CCOCC3)cc1)cccc2
InChI:   InChI=1/C19H17ClN2O4S2/c20-17-15-3-1-2-4-16(15)27-18(17)19(23)21-13-5-7-14(8-6-13)28(24,25)22-9-11-26-12-10-22/h1-8H,9-12H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.94 g/mol  logS: -5.94755  SlogP: 3.8279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286588  Sterimol/B1: 3.25004  Sterimol/B2: 4.07889  Sterimol/B3: 4.44114
  Sterimol/B4: 4.5313  Sterimol/L: 20.0648 
 
 Surface and Volume Properties
  Accessible surface: 648.741  Positive charged surface: 342.705  Negative charged surface: 300.054  Volume: 365.125
  Hydrophobic surface: 547.966  Hydrophilic surface: 100.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.