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COMGENEX-ZINC04510878

 MMsINC code: MMs01143600
Type: Neutral
Formula: C20H22N2OS
SMILES:   s1c2n(C(C)c3ccccc3)c(cc2cc1)C(=O)N1CCCCC1
InChI:   InChI=1/C20H22N2OS/c1-15(16-8-4-2-5-9-16)22-18(14-17-10-13-24-20(17)22)19(23)21-11-6-3-7-12-21/h2,4-5,8-10,13-15H,3,6-7,11-12H2,1H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=98.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.475 g/mol  logS: -5.02936  SlogP: 5.0337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114799  Sterimol/B1: 2.04164  Sterimol/B2: 4.92943  Sterimol/B3: 5.68232
  Sterimol/B4: 6.64888  Sterimol/L: 15.0267 
 
 Surface and Volume Properties
  Accessible surface: 568.495  Positive charged surface: 349.421  Negative charged surface: 213.294  Volume: 332.25
  Hydrophobic surface: 531.935  Hydrophilic surface: 36.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.