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PUBCHEM-ZINC04690382

 MMsINC code: MMs03157324
Type: Neutral
Formula: C14H14ClN3O2S
SMILES:   Clc1ccccc1Nc1scc(n1)C(=O)N1CCOCC1
InChI:   InChI=1/C14H14ClN3O2S/c15-10-3-1-2-4-11(10)16-14-17-12(9-21-14)13(19)18-5-7-20-8-6-18/h1-4,9H,5-8H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.804 g/mol  logS: -3.6954  SlogP: 3.0125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467294  Sterimol/B1: 2.37222  Sterimol/B2: 4.20833  Sterimol/B3: 4.59852
  Sterimol/B4: 5.52873  Sterimol/L: 16.2004 
 
 Surface and Volume Properties
  Accessible surface: 531.803  Positive charged surface: 312.397  Negative charged surface: 219.405  Volume: 279.125
  Hydrophobic surface: 456.381  Hydrophilic surface: 75.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.