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ASINEX-ZINC00924815

 MMsINC code: MMs00222999
Type: Neutral
Formula: C23H24ClN3O3S
SMILES:   Clc1cc(NC(=O)CSc2ncc(n2CC2OCCC2)-c2ccccc2)c(OC)cc1
InChI:   InChI=1/C23H24ClN3O3S/c1-29-21-10-9-17(24)12-19(21)26-22(28)15-31-23-25-13-20(16-6-3-2-4-7-16)27(23)14-18-8-5-11-30-18/h2-4,6-7,9-10,12-13,18H,5,8,11,14-15H2,1H3,(H,26,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.982 g/mol  logS: -7.37755  SlogP: 5.3883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538624  Sterimol/B1: 2.82864  Sterimol/B2: 3.15233  Sterimol/B3: 6.07499
  Sterimol/B4: 7.67408  Sterimol/L: 20.0536 
 
 Surface and Volume Properties
  Accessible surface: 750.425  Positive charged surface: 493.182  Negative charged surface: 257.244  Volume: 418.875
  Hydrophobic surface: 658.956  Hydrophilic surface: 91.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.