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COMGENEX-ZINC00963760

 MMsINC code: MMs01128566
Type: Neutral
Formula: C20H27N3O3S
SMILES:   s1cc(nc1CN(CCC(C)C)C(=O)Nc1ccc(cc1)C)C(OCC)=O
InChI:   InChI=1/C20H27N3O3S/c1-5-26-19(24)17-13-27-18(22-17)12-23(11-10-14(2)3)20(25)21-16-8-6-15(4)7-9-16/h6-9,13-14H,5,10-12H2,1-4H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=59.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.52 g/mol  logS: -4.68675  SlogP: 4.97482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905324  Sterimol/B1: 3.23735  Sterimol/B2: 4.16395  Sterimol/B3: 6.47889
  Sterimol/B4: 8.44128  Sterimol/L: 17.2965 
 
 Surface and Volume Properties
  Accessible surface: 718.76  Positive charged surface: 460.497  Negative charged surface: 258.263  Volume: 383.125
  Hydrophobic surface: 581.123  Hydrophilic surface: 137.637
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.