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COMGENEX-ZINC04873866

 MMsINC code: MMs01164503
Type: Neutral
Formula: C25H34N2O2S
SMILES:   s1cccc1CN(Cc1ccccc1)C(=O)CN(C(C)C)C(=O)CCC1CCCC1
InChI:   InChI=1/C25H34N2O2S/c1-20(2)27(24(28)15-14-21-9-6-7-10-21)19-25(29)26(18-23-13-8-16-30-23)17-22-11-4-3-5-12-22/h3-5,8,11-13,16,20-21H,6-7,9-10,14-15,17-19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.625 g/mol  logS: -6.40378  SlogP: 6.0171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592436  Sterimol/B1: 2.09187  Sterimol/B2: 4.20329  Sterimol/B3: 5.35912
  Sterimol/B4: 10.0045  Sterimol/L: 17.9841 
 
 Surface and Volume Properties
  Accessible surface: 728.373  Positive charged surface: 473.404  Negative charged surface: 254.969  Volume: 440.625
  Hydrophobic surface: 645.57  Hydrophilic surface: 82.803
 
 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.