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COMGENEX-ZINC00963625

 MMsINC code: MMs01128526
Type: Neutral
Formula: C17H17ClFN3O3S
SMILES:   Clc1cc(NC(=O)N(Cc2scc(n2)C(OCC)=O)C2CC2)ccc1F
InChI:   InChI=1/C17H17ClFN3O3S/c1-2-25-16(23)14-9-26-15(21-14)8-22(11-4-5-11)17(24)20-10-3-6-13(19)12(18)7-10/h3,6-7,9,11H,2,4-5,8H2,1H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.858 g/mol  logS: -4.23506  SlogP: 4.5752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108041  Sterimol/B1: 3.4216  Sterimol/B2: 4.18478  Sterimol/B3: 5.41908
  Sterimol/B4: 8.02847  Sterimol/L: 13.6369 
 
 Surface and Volume Properties
  Accessible surface: 649.772  Positive charged surface: 350.917  Negative charged surface: 298.855  Volume: 339
  Hydrophobic surface: 507.953  Hydrophilic surface: 141.819
 
 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.