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COMGENEX-ZINC06733793

 MMsINC code: MMs01196592
Type: Neutral
Formula: C19H24N2O3S2
SMILES:   s1cc(nc1CN(C(=O)CSc1ccccc1)CCCCC)C(OC)=O
InChI:   InChI=1/C19H24N2O3S2/c1-3-4-8-11-21(12-17-20-16(13-26-17)19(23)24-2)18(22)14-25-15-9-6-5-7-10-15/h5-7,9-10,13H,3-4,8,11-12,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.544 g/mol  logS: -5.03628  SlogP: 4.5072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658607  Sterimol/B1: 2.29697  Sterimol/B2: 3.30309  Sterimol/B3: 4.11413
  Sterimol/B4: 12.1309  Sterimol/L: 16.7529 
 
 Surface and Volume Properties
  Accessible surface: 700.873  Positive charged surface: 431.092  Negative charged surface: 269.782  Volume: 373.75
  Hydrophobic surface: 560.414  Hydrophilic surface: 140.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.