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CHEMSTAR-ZINC04121901

 MMsINC code: MMs01106860
Type: Neutral
Formula: C24H24ClN3O2S
SMILES:   Clc1cc(NC(=O)c2cc(C)c(cc2)C)ccc1N1CCN(CC1)C(=O)c1sccc1
InChI:   InChI=1/C24H24ClN3O2S/c1-16-5-6-18(14-17(16)2)23(29)26-19-7-8-21(20(25)15-19)27-9-11-28(12-10-27)24(30)22-4-3-13-31-22/h3-8,13-15H,9-12H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.994 g/mol  logS: -6.7544  SlogP: 5.23304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037586  Sterimol/B1: 3.82479  Sterimol/B2: 4.66243  Sterimol/B3: 4.80848
  Sterimol/B4: 5.2506  Sterimol/L: 22.6647 
 
 Surface and Volume Properties
  Accessible surface: 733.372  Positive charged surface: 402.503  Negative charged surface: 330.87  Volume: 418.125
  Hydrophobic surface: 649.803  Hydrophilic surface: 83.569
 
 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.