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CHEMDIV-ZINC02948787

 MMsINC code: MMs00896930
Type: Neutral
Formula: C25H24ClN3O2S
SMILES:   Clc1ccccc1CSc1nc(NCCc2cc(OC)c(OC)cc2)c2c(n1)cccc2
InChI:   InChI=1/C25H24ClN3O2S/c1-30-22-12-11-17(15-23(22)31-2)13-14-27-24-19-8-4-6-10-21(19)28-25(29-24)32-16-18-7-3-5-9-20(18)26/h3-12,15H,13-14,16H2,1-2H3,(H,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.005 g/mol  logS: -8.2976  SlogP: 6.51367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095889  Sterimol/B1: 3.04083  Sterimol/B2: 3.84869  Sterimol/B3: 7.23047
  Sterimol/B4: 11.1628  Sterimol/L: 18.0942 
 
 Surface and Volume Properties
  Accessible surface: 794.845  Positive charged surface: 491.517  Negative charged surface: 297.379  Volume: 437.75
  Hydrophobic surface: 691.523  Hydrophilic surface: 103.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.