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ANALYTICONDISCOVERY-ZINC03841131

 MMsINC code: MMs00027950
Type: Neutral
Formula: C23H24ClN3O5S
SMILES:   Clc1ccc(cc1)CC1NC(=O)C2N(CCC(NC(=O)CS(=O)(=O)c3ccccc3)C2)C1=
O
InChI:   InChI=1/C23H24ClN3O5S/c24-16-8-6-15(7-9-16)12-19-23(30)27-11-10-17(13-20(27)22(29)26-19)25-21(28)14-33(31,32)18-4-2-1-3-5-18/h1-9,17,19-20H,10-14H2,(H,25,28)(H,26,29)/t17-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.98 g/mol  logS: -5.20217  SlogP: 1.33057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283878  Sterimol/B1: 2.71921  Sterimol/B2: 3.87016  Sterimol/B3: 4.76166
  Sterimol/B4: 6.27474  Sterimol/L: 23.4154 
 
 Surface and Volume Properties
  Accessible surface: 742.157  Positive charged surface: 383.87  Negative charged surface: 358.287  Volume: 424.125
  Hydrophobic surface: 556.773  Hydrophilic surface: 185.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.