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PUBCHEM-ZINC02854569

 MMsINC code: MMs02940337
Type: Neutral
Formula: C17H17ClN2O2S
SMILES:   Clc1cc(NC(=S)Nc2cc(ccc2)C(OCC)=O)ccc1C
InChI:   InChI=1/C17H17ClN2O2S/c1-3-22-16(21)12-5-4-6-13(9-12)19-17(23)20-14-8-7-11(2)15(18)10-14/h4-10H,3H2,1-2H3,(H2,19,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.854 g/mol  logS: -6.07239  SlogP: 4.63402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476789  Sterimol/B1: 2.47095  Sterimol/B2: 3.6732  Sterimol/B3: 4.23488
  Sterimol/B4: 7.86126  Sterimol/L: 17.7686 
 
 Surface and Volume Properties
  Accessible surface: 608.14  Positive charged surface: 335.454  Negative charged surface: 272.686  Volume: 317
  Hydrophobic surface: 466.593  Hydrophilic surface: 141.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.