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CHEMSTAR-ZINC04121842

 MMsINC code: MMs01106820
Type: Neutral
Formula: C23H24ClN3O2S
SMILES:   Clc1c2c(sc1C(=O)Nc1ccc(N3CCN(CC3)C(=O)CCC)cc1)cccc2
InChI:   InChI=1/C23H24ClN3O2S/c1-2-5-20(28)27-14-12-26(13-15-27)17-10-8-16(9-11-17)25-23(29)22-21(24)18-6-3-4-7-19(18)30-22/h3-4,6-11H,2,5,12-15H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.983 g/mol  logS: -6.60969  SlogP: 5.2557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368275  Sterimol/B1: 2.28343  Sterimol/B2: 3.22962  Sterimol/B3: 5.74722
  Sterimol/B4: 5.9321  Sterimol/L: 23.7093 
 
 Surface and Volume Properties
  Accessible surface: 717.762  Positive charged surface: 425.112  Negative charged surface: 287.448  Volume: 405.625
  Hydrophobic surface: 622.377  Hydrophilic surface: 95.385
 
 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.