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ENAMINE-ZINC04985170

 MMsINC code: MMs01572258
Type: Neutral
Formula: C20H21FN4OS
SMILES:   S(CC(=O)NC(C)c1ccc(F)cc1)c1nnc(n1Cc1ccccc1)C
InChI:   InChI=1/C20H21FN4OS/c1-14(17-8-10-18(21)11-9-17)22-19(26)13-27-20-24-23-15(2)25(20)12-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,22,26)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=62.5363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.479 g/mol  logS: -5.82338  SlogP: 4.10532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066164  Sterimol/B1: 2.54324  Sterimol/B2: 3.48515  Sterimol/B3: 5.16571
  Sterimol/B4: 8.16328  Sterimol/L: 18.5057 
 
 Surface and Volume Properties
  Accessible surface: 659.244  Positive charged surface: 361.806  Negative charged surface: 297.439  Volume: 362.5
  Hydrophobic surface: 527.531  Hydrophilic surface: 131.713
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.