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ANALYTICONDISCOVERY-ZINC03840436

 MMsINC code: MMs00027238
Type: Neutral
Formula: C23H20ClN3O4S2
SMILES:   Clc1ccc(cc1)-c1cc2c(NC(=O)C3N(CCC(NS(=O)(=O)c4sccc4)C3)C2=O)
cc1
InChI:   InChI=1/C23H20ClN3O4S2/c24-16-6-3-14(4-7-16)15-5-8-19-18(12-15)23(29)27-10-9-17(13-20(27)22(28)25-19)26-33(30,31)21-2-1-11-32-21/h1-8,11-12,17,20,26H,9-10,13H2,(H,25,28)/t17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.015 g/mol  logS: -7.08633  SlogP: 3.9723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394287  Sterimol/B1: 2.8159  Sterimol/B2: 3.29048  Sterimol/B3: 3.95005
  Sterimol/B4: 6.65164  Sterimol/L: 20.9844 
 
 Surface and Volume Properties
  Accessible surface: 702.327  Positive charged surface: 316.385  Negative charged surface: 376.067  Volume: 417.75
  Hydrophobic surface: 544.105  Hydrophilic surface: 158.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.