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ENAMINE-ZINC03314415

 MMsINC code: MMs01365988
Type: Neutral
Formula: C24H26ClN3O3S
SMILES:   Clc1ccc(Sc2ccccc2NC(=O)CN2C(=O)C3(NC2=O)CCC(CC3)CC)cc1
InChI:   InChI=1/C24H26ClN3O3S/c1-2-16-11-13-24(14-12-16)22(30)28(23(31)27-24)15-21(29)26-19-5-3-4-6-20(19)32-18-9-7-17(25)8-10-18/h3-10,16H,2,11-15H2,1H3,(H,26,29)(H,27,31)/t16-,24-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.009 g/mol  logS: -8.11205  SlogP: 5.3205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727537  Sterimol/B1: 2.55091  Sterimol/B2: 4.08628  Sterimol/B3: 4.74184
  Sterimol/B4: 8.63186  Sterimol/L: 20.9196 
 
 Surface and Volume Properties
  Accessible surface: 743.82  Positive charged surface: 427.885  Negative charged surface: 315.935  Volume: 428.75
  Hydrophobic surface: 581.554  Hydrophilic surface: 162.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.