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COMGENEX-ZINC04421334

 MMsINC code: MMs01138281
Type: Neutral
Formula: C20H22N2O2S
SMILES:   s1c2n(CCCc3ccccc3)c(cc2cc1)C(=O)N1CCOCC1
InChI:   InChI=1/C20H22N2O2S/c23-19(21-10-12-24-13-11-21)18-15-17-8-14-25-20(17)22(18)9-4-7-16-5-2-1-3-6-16/h1-3,5-6,8,14-15H,4,7,9-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.474 g/mol  logS: -4.50272  SlogP: 4.07437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712637  Sterimol/B1: 2.11254  Sterimol/B2: 4.40159  Sterimol/B3: 4.78156
  Sterimol/B4: 8.93777  Sterimol/L: 16.07 
 
 Surface and Volume Properties
  Accessible surface: 617.122  Positive charged surface: 387.522  Negative charged surface: 223.61  Volume: 341.625
  Hydrophobic surface: 583.425  Hydrophilic surface: 33.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.