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CHEMSTAR-ZINC04121903

 MMsINC code: MMs01106862
Type: Neutral
Formula: C24H24ClN3O2S
SMILES:   Clc1cc(NC(=O)c2ccc(cc2)CC)ccc1N1CCN(CC1)C(=O)c1sccc1
InChI:   InChI=1/C24H24ClN3O2S/c1-2-17-5-7-18(8-6-17)23(29)26-19-9-10-21(20(25)16-19)27-11-13-28(14-12-27)24(30)22-4-3-15-31-22/h3-10,15-16H,2,11-14H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.994 g/mol  logS: -6.7957  SlogP: 5.17857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318921  Sterimol/B1: 3.16078  Sterimol/B2: 4.36928  Sterimol/B3: 4.39466
  Sterimol/B4: 6.27444  Sterimol/L: 22.2705 
 
 Surface and Volume Properties
  Accessible surface: 740.24  Positive charged surface: 410.737  Negative charged surface: 329.503  Volume: 421.125
  Hydrophobic surface: 635.934  Hydrophilic surface: 104.306
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.