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ENAMINE-ZINC02669388

 MMsINC code: MMs01284994
Type: Neutral
Formula: C14H13Cl3N2OS
SMILES:   Clc1c(cccc1Cl)Cc1sc(nc1)NC(=O)CCCCl
InChI:   InChI=1/C14H13Cl3N2OS/c15-6-2-5-12(20)19-14-18-8-10(21-14)7-9-3-1-4-11(16)13(9)17/h1,3-4,8H,2,5-7H2,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.696 g/mol  logS: -5.33174  SlogP: 4.99817  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0733893  Sterimol/B1: 2.32189  Sterimol/B2: 3.7483  Sterimol/B3: 5.52385
  Sterimol/B4: 5.78091  Sterimol/L: 17.4064 
 
 Surface and Volume Properties
  Accessible surface: 574.428  Positive charged surface: 273.584  Negative charged surface: 300.844  Volume: 302
  Hydrophobic surface: 434.379  Hydrophilic surface: 140.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.