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COMGENEX-ZINC00963490

 MMsINC code: MMs01128459
Type: Neutral
Formula: C21H27N3O3S
SMILES:   s1cc(nc1CN(C(=O)Nc1ccc(cc1)C)C1CCCCC1)C(OCC)=O
InChI:   InChI=1/C21H27N3O3S/c1-3-27-20(25)18-14-28-19(23-18)13-24(17-7-5-4-6-8-17)21(26)22-16-11-9-15(2)10-12-16/h9-12,14,17H,3-8,13H2,1-2H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=71.2013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -4.59847  SlogP: 5.26142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789329  Sterimol/B1: 3.43773  Sterimol/B2: 3.78068  Sterimol/B3: 4.27671
  Sterimol/B4: 10.0633  Sterimol/L: 15.9208 
 
 Surface and Volume Properties
  Accessible surface: 679.557  Positive charged surface: 440.492  Negative charged surface: 239.065  Volume: 387.875
  Hydrophobic surface: 576.493  Hydrophilic surface: 103.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.