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COMGENEX-ZINC06676034

 MMsINC code: MMs01178394
Type: Neutral
Formula: C21H20N2O3S
SMILES:   s1ccnc1CN(C(=O)c1ccccc1C(OC)=O)CCc1ccccc1
InChI:   InChI=1/C21H20N2O3S/c1-26-21(25)18-10-6-5-9-17(18)20(24)23(15-19-22-12-14-27-19)13-11-16-7-3-2-4-8-16/h2-10,12,14H,11,13,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.468 g/mol  logS: -4.10547  SlogP: 4.08117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231307  Sterimol/B1: 2.36909  Sterimol/B2: 3.97898  Sterimol/B3: 7.08456
  Sterimol/B4: 7.53468  Sterimol/L: 15.7315 
 
 Surface and Volume Properties
  Accessible surface: 630.294  Positive charged surface: 406.341  Negative charged surface: 223.953  Volume: 362.125
  Hydrophobic surface: 578.029  Hydrophilic surface: 52.265
 
 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.