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CHEMBRIDGE-ZINC01165076

 MMsINC code: MMs00677428
Type: Neutral
Formula: C20H18FN3O3S
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(F)cc2)\C(=O)N=C1N1CCC(CC1)C(=O)N
InChI:   InChI=1/C20H18FN3O3S/c21-14-3-1-12(2-4-14)16-6-5-15(27-16)11-17-19(26)23-20(28-17)24-9-7-13(8-10-24)18(22)25/h1-6,11,13H,7-10H2,(H2,22,25)/b17-11+

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Potential Energy
Epot(MMFF94)=57.3615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.446 g/mol  logS: -6.10859  SlogP: 3.2533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190704  Sterimol/B1: 3.29766  Sterimol/B2: 3.73913  Sterimol/B3: 3.76741
  Sterimol/B4: 7.15203  Sterimol/L: 20.0088 
 
 Surface and Volume Properties
  Accessible surface: 643.075  Positive charged surface: 377.328  Negative charged surface: 265.747  Volume: 353
  Hydrophobic surface: 449.542  Hydrophilic surface: 193.533
 
 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.