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ASINEX-ZINC00194027

 MMsINC code: MMs00089412
Type: Neutral
Formula: C13H12ClNO2S
SMILES:   Clc1c2c(sc1C(=O)N1CCOCC1)cccc2
InChI:   InChI=1/C13H12ClNO2S/c14-11-9-3-1-2-4-10(9)18-12(11)13(16)15-5-7-17-8-6-15/h1-4H,5-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.763 g/mol  logS: -4.10414  SlogP: 3.0271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742773  Sterimol/B1: 2.8099  Sterimol/B2: 4.03096  Sterimol/B3: 4.39773
  Sterimol/B4: 4.47859  Sterimol/L: 14.024 
 
 Surface and Volume Properties
  Accessible surface: 460.697  Positive charged surface: 262.547  Negative charged surface: 192.637  Volume: 242.625
  Hydrophobic surface: 420.943  Hydrophilic surface: 39.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.