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COMGENEX-ZINC04379398

 MMsINC code: MMs01135043
Type: Neutral
Formula: C20H26ClN3O3S
SMILES:   Clc1cc(NC(=O)N(Cc2scc(n2)C(OCC)=O)CCCCC)ccc1C
InChI:   InChI=1/C20H26ClN3O3S/c1-4-6-7-10-24(12-18-23-17(13-28-18)19(25)27-5-2)20(26)22-15-9-8-14(3)16(21)11-15/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=55.1251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.965 g/mol  logS: -5.10759  SlogP: 5.77232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426305  Sterimol/B1: 2.80669  Sterimol/B2: 3.9526  Sterimol/B3: 4.9148
  Sterimol/B4: 10.1569  Sterimol/L: 18.7408 
 
 Surface and Volume Properties
  Accessible surface: 742.044  Positive charged surface: 448.37  Negative charged surface: 293.674  Volume: 400.75
  Hydrophobic surface: 616.783  Hydrophilic surface: 125.261
 
 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.