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COMGENEX-ZINC06676427

 MMsINC code: MMs01178797
Type: Neutral
Formula: C17H20N2O3S
SMILES:   s1ccnc1CN(C(=O)c1ccccc1C(OC)=O)CC(C)C
InChI:   InChI=1/C17H20N2O3S/c1-12(2)10-19(11-15-18-8-9-23-15)16(20)13-6-4-5-7-14(13)17(21)22-3/h4-9,12H,10-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.424 g/mol  logS: -3.00685  SlogP: 3.4945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323668  Sterimol/B1: 3.78808  Sterimol/B2: 4.2492  Sterimol/B3: 5.0926
  Sterimol/B4: 7.67221  Sterimol/L: 13.5965 
 
 Surface and Volume Properties
  Accessible surface: 554.632  Positive charged surface: 366.589  Negative charged surface: 188.043  Volume: 319.125
  Hydrophobic surface: 474.095  Hydrophilic surface: 80.537
 
 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.