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COMGENEX-ZINC00963758

 MMsINC code: MMs01128565
Type: Neutral
Formula: C19H24ClN3O3S
SMILES:   Clc1cc(NC(=O)N(Cc2scc(n2)C(OCC)=O)CCC(C)C)ccc1
InChI:   InChI=1/C19H24ClN3O3S/c1-4-26-18(24)16-12-27-17(22-16)11-23(9-8-13(2)3)19(25)21-15-7-5-6-14(20)10-15/h5-7,10,12-13H,4,8-9,11H2,1-3H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=56.2849 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: 0.0476671  Sterimol/B1: 3.09526  Sterimol/B2: 3.60564  Sterimol/B3: 6.15667
  Sterimol/B4: 8.31284  Sterimol/L: 17.4401 
 
 Surface and Volume Properties
  Accessible surface: 701.166  Positive charged surface: 400.163  Negative charged surface: 301.003  Volume: 382.75
  Hydrophobic surface: 562.05  Hydrophilic surface: 139.116
 
 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.