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CHEMSTAR-ZINC04065399

 MMsINC code: MMs01093909
Type: Neutral
Formula: C24H24ClN3OS2
SMILES:   Clc1ccc(\N=C/2\S\C(=C/3\Sc4c(N\3CC)cccc4)\C(=O)N\2C2CCCCC2)c
c1
InChI:   InChI=1/C24H24ClN3OS2/c1-2-27-19-10-6-7-11-20(19)30-23(27)21-22(29)28(18-8-4-3-5-9-18)24(31-21)26-17-14-12-16(25)13-15-17/h6-7,10-15,18H,2-5,8-9H2,1H3/b23-21-,26-24-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.061 g/mol  logS: -8.08583  SlogP: 7.0369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983609  Sterimol/B1: 2.19398  Sterimol/B2: 6.01871  Sterimol/B3: 6.23079
  Sterimol/B4: 9.31884  Sterimol/L: 16.7463 
 
 Surface and Volume Properties
  Accessible surface: 715.574  Positive charged surface: 398.523  Negative charged surface: 317.05  Volume: 427
  Hydrophobic surface: 614.111  Hydrophilic surface: 101.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.