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ENAMINE-ZINC04936939

 MMsINC code: MMs01567351
Type: Neutral
Formula: C21H19FN4OS
SMILES:   S(C(C(=O)c1c2c([nH]c1C)cccc2)C)c1nnc(n1C)-c1ccc(F)cc1
InChI:   InChI=1/C21H19FN4OS/c1-12-18(16-6-4-5-7-17(16)23-12)19(27)13(2)28-21-25-24-20(26(21)3)14-8-10-15(22)11-9-14/h4-11,13,23H,1-3H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=90.8312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.474 g/mol  logS: -7.51092  SlogP: 5.13362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682394  Sterimol/B1: 2.28748  Sterimol/B2: 3.61163  Sterimol/B3: 4.82481
  Sterimol/B4: 7.68246  Sterimol/L: 19.9483 
 
 Surface and Volume Properties
  Accessible surface: 645.375  Positive charged surface: 343.17  Negative charged surface: 298.565  Volume: 361.75
  Hydrophobic surface: 515.324  Hydrophilic surface: 130.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.