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COMGENEX-ZINC00962034

 MMsINC code: MMs01128208
Type: Neutral
Formula: C19H22N2O4S
SMILES:   s1cc(nc1CN(C(=O)COCc1ccccc1)C1CC1)C(OCC)=O
InChI:   InChI=1/C19H22N2O4S/c1-2-25-19(23)16-13-26-17(20-16)10-21(15-8-9-15)18(22)12-24-11-14-6-4-3-5-7-14/h3-7,13,15H,2,8-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.461 g/mol  logS: -3.45125  SlogP: 3.5604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799437  Sterimol/B1: 2.55793  Sterimol/B2: 2.84825  Sterimol/B3: 4.45678
  Sterimol/B4: 12.3757  Sterimol/L: 15.3735 
 
 Surface and Volume Properties
  Accessible surface: 684.357  Positive charged surface: 429.751  Negative charged surface: 254.606  Volume: 357.75
  Hydrophobic surface: 533.904  Hydrophilic surface: 150.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.