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ENAMINE-ZINC00038320

 MMsINC code: MMs01222226
Type: Neutral
Formula: C15H13ClN2O2S
SMILES:   Clc1ccc(cc1)-c1nc2SC(C(OCC)=O)=C(n2c1)C
InChI:   InChI=1/C15H13ClN2O2S/c1-3-20-14(19)13-9(2)18-8-12(17-15(18)21-13)10-4-6-11(16)7-5-10/h4-8H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.8 g/mol  logS: -5.56851  SlogP: 4.0608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00667817  Sterimol/B1: 2.41219  Sterimol/B2: 2.50653  Sterimol/B3: 2.64752
  Sterimol/B4: 5.66788  Sterimol/L: 19.6414 
 
 Surface and Volume Properties
  Accessible surface: 555.072  Positive charged surface: 278.138  Negative charged surface: 276.934  Volume: 282.25
  Hydrophobic surface: 458.708  Hydrophilic surface: 96.364
 
 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.