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CHEMDIV-ZINC06804724

 MMsINC code: MMs01031914
Type: Neutral
Formula: C19H21ClN2O3S
SMILES:   Clc1sc2cc(n(c2c1)CC)C(=O)NCCc1ccc(OC)cc1OC
InChI:   InChI=1/C19H21ClN2O3S/c1-4-22-14-11-18(20)26-17(14)10-15(22)19(23)21-8-7-12-5-6-13(24-2)9-16(12)25-3/h5-6,9-11H,4,7-8H2,1-3H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.907 g/mol  logS: -4.79328  SlogP: 4.63217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865979  Sterimol/B1: 2.54994  Sterimol/B2: 4.34047  Sterimol/B3: 5.12783
  Sterimol/B4: 7.62608  Sterimol/L: 21.2431 
 
 Surface and Volume Properties
  Accessible surface: 669.332  Positive charged surface: 412.357  Negative charged surface: 256.974  Volume: 360.375
  Hydrophobic surface: 598.623  Hydrophilic surface: 70.709
 
 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.