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PEAKDALE-ZINC01495269

 MMsINC code: MMs02609213
Type: Neutral
Formula: C19H14ClN3S
SMILES:   Clc1ccc(cc1)CNc1ncc(cn1)-c1sc2c(c1)cccc2
InChI:   InChI=1/C19H14ClN3S/c20-16-7-5-13(6-8-16)10-21-19-22-11-15(12-23-19)18-9-14-3-1-2-4-17(14)24-18/h1-9,11-12H,10H2,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.861 g/mol  logS: -7.08374  SlogP: 5.8902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238836  Sterimol/B1: 2.94689  Sterimol/B2: 3.61737  Sterimol/B3: 3.61887
  Sterimol/B4: 5.10188  Sterimol/L: 21.5767 
 
 Surface and Volume Properties
  Accessible surface: 611.765  Positive charged surface: 316.274  Negative charged surface: 289.955  Volume: 324.375
  Hydrophobic surface: 554.72  Hydrophilic surface: 57.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.