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ENAMINE-ZINC03278071

 MMsINC code: MMs01346368
Type: Neutral
Formula: C13H11Cl2NO2S
SMILES:   Clc1cc(Cl)ccc1-c1sc(C(OCC)=O)c(N)c1
InChI:   InChI=1/C13H11Cl2NO2S/c1-2-18-13(17)12-10(16)6-11(19-12)8-4-3-7(14)5-9(8)15/h3-6H,2,16H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.208 g/mol  logS: -5.48513  SlogP: 4.4808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376584  Sterimol/B1: 2.1747  Sterimol/B2: 3.26146  Sterimol/B3: 3.41673
  Sterimol/B4: 7.0502  Sterimol/L: 16.7697 
 
 Surface and Volume Properties
  Accessible surface: 520.076  Positive charged surface: 244.109  Negative charged surface: 275.967  Volume: 262
  Hydrophobic surface: 413.199  Hydrophilic surface: 106.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.