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PUBCHEM-ZINC02869137

 MMsINC code: MMs02947962
Type: Neutral
Formula: C21H23FN4O3S
SMILES:   S(CCOc1ccc(OC)cc1)c1nnc(n1C)C(NC(=O)c1ccccc1F)C
InChI:   InChI=1/C21H23FN4O3S/c1-14(23-20(27)17-6-4-5-7-18(17)22)19-24-25-21(26(19)2)30-13-12-29-16-10-8-15(28-3)9-11-16/h4-11,14H,12-13H2,1-3H3,(H,23,27)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=76.4813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.504 g/mol  logS: -5.76367  SlogP: 4.0796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272121  Sterimol/B1: 2.30381  Sterimol/B2: 3.12668  Sterimol/B3: 5.31821
  Sterimol/B4: 7.78838  Sterimol/L: 24.2963 
 
 Surface and Volume Properties
  Accessible surface: 750.093  Positive charged surface: 471.127  Negative charged surface: 278.966  Volume: 394.5
  Hydrophobic surface: 609.703  Hydrophilic surface: 140.39
 
 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.