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COMGENEX-ZINC04782227

 MMsINC code: MMs01160666
Type: Neutral
Formula: C20H24N2O3S
SMILES:   s1cc(nc1CN(C(=O)c1ccc(cc1)C(C)(C)C)C1CC1)C(OC)=O
InChI:   InChI=1/C20H24N2O3S/c1-20(2,3)14-7-5-13(6-8-14)18(23)22(15-9-10-15)11-17-21-16(12-26-17)19(24)25-4/h5-8,12,15H,9-11H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.489 g/mol  logS: -5.00098  SlogP: 4.2984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533647  Sterimol/B1: 2.706  Sterimol/B2: 4.10568  Sterimol/B3: 4.69696
  Sterimol/B4: 6.1044  Sterimol/L: 17.9504 
 
 Surface and Volume Properties
  Accessible surface: 642.272  Positive charged surface: 404.551  Negative charged surface: 237.721  Volume: 361.75
  Hydrophobic surface: 474.555  Hydrophilic surface: 167.717
 
 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.