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CHEMBRIDGE-ZINC00114357

 MMsINC code: MMs00588921
Type: Neutral
Formula: C14H13ClN2O2S
SMILES:   Clc1ccc(cc1)\C=C\1/SC(=NC/1=O)N1CCOCC1
InChI:   InChI=1/C14H13ClN2O2S/c15-11-3-1-10(2-4-11)9-12-13(18)16-14(20-12)17-5-7-19-8-6-17/h1-4,9H,5-8H2/b12-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.789 g/mol  logS: -4.10521  SlogP: 2.6425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359641  Sterimol/B1: 2.63295  Sterimol/B2: 3.58183  Sterimol/B3: 4.68712
  Sterimol/B4: 5.64589  Sterimol/L: 15.5865 
 
 Surface and Volume Properties
  Accessible surface: 514.674  Positive charged surface: 296.288  Negative charged surface: 218.386  Volume: 268.625
  Hydrophobic surface: 399.089  Hydrophilic surface: 115.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.