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MAYBRIDGE-ZINC03125978

 MMsINC code: MMs02160677
Type: Neutral
Formula: C19H14Cl2N2O2S
SMILES:   Clc1cncc(Cl)c1Sc1ccccc1NC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C19H14Cl2N2O2S/c1-25-13-8-6-12(7-9-13)19(24)23-16-4-2-3-5-17(16)26-18-14(20)10-22-11-15(18)21/h2-11H,1H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.305 g/mol  logS: -6.46095  SlogP: 5.8005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543589  Sterimol/B1: 2.25976  Sterimol/B2: 4.38217  Sterimol/B3: 5.11031
  Sterimol/B4: 8.20316  Sterimol/L: 17.028 
 
 Surface and Volume Properties
  Accessible surface: 624.649  Positive charged surface: 332.711  Negative charged surface: 291.938  Volume: 345.625
  Hydrophobic surface: 550.873  Hydrophilic surface: 73.776
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.