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CHEMBRIDGE-ZINC02873819

 MMsINC code: MMs00731077
Type: Neutral
Formula: C21H21FN4O3S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1nnc(n1C)C(NC(=O)c1ccccc1F)C
InChI:   InChI=1/C21H21FN4O3S/c1-13(23-20(28)16-6-4-5-7-17(16)22)19-24-25-21(26(19)2)30-12-18(27)14-8-10-15(29-3)11-9-14/h4-11,13H,12H2,1-3H3,(H,23,28)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=80.2902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.488 g/mol  logS: -6.0182  SlogP: 3.8835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338708  Sterimol/B1: 2.12803  Sterimol/B2: 3.95782  Sterimol/B3: 5.36502
  Sterimol/B4: 7.74614  Sterimol/L: 21.2539 
 
 Surface and Volume Properties
  Accessible surface: 720.755  Positive charged surface: 429.802  Negative charged surface: 290.953  Volume: 387.625
  Hydrophobic surface: 553.493  Hydrophilic surface: 167.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.