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COMGENEX-ZINC00963756

 MMsINC code: MMs01128564
Type: Neutral
Formula: C19H24ClN3O3S
SMILES:   Clc1ccc(NC(=O)N(Cc2scc(n2)C(OCC)=O)CCC(C)C)cc1
InChI:   InChI=1/C19H24ClN3O3S/c1-4-26-18(24)16-12-27-17(22-16)11-23(10-9-13(2)3)19(25)21-15-7-5-14(20)6-8-15/h5-8,12-13H,4,9-11H2,1-3H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=58.7207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.938 g/mol  logS: -4.94712  SlogP: 5.3198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476695  Sterimol/B1: 3.09359  Sterimol/B2: 3.6004  Sterimol/B3: 6.09985
  Sterimol/B4: 9.08638  Sterimol/L: 17.4611 
 
 Surface and Volume Properties
  Accessible surface: 705.533  Positive charged surface: 401.639  Negative charged surface: 303.895  Volume: 379.375
  Hydrophobic surface: 560.158  Hydrophilic surface: 145.375
 
 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.