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CHEMBRIDGE-ZINC01146700

 MMsINC code: MMs00671483
Type: Neutral
Formula: C23H24ClN3O2S
SMILES:   Clc1cc(NC(=O)c2c3CCCCCc3sc2NCc2ncccc2)c(OC)cc1
InChI:   InChI=1/C23H24ClN3O2S/c1-29-19-11-10-15(24)13-18(19)27-22(28)21-17-8-3-2-4-9-20(17)30-23(21)26-14-16-7-5-6-12-25-16/h5-7,10-13,26H,2-4,8-9,14H2,1H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.983 g/mol  logS: -6.16772  SlogP: 6.20474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13534  Sterimol/B1: 2.31656  Sterimol/B2: 2.32301  Sterimol/B3: 7.34622
  Sterimol/B4: 10.4642  Sterimol/L: 16.6491 
 
 Surface and Volume Properties
  Accessible surface: 719.619  Positive charged surface: 461.116  Negative charged surface: 258.503  Volume: 407.125
  Hydrophobic surface: 664.227  Hydrophilic surface: 55.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.