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PUBCHEM-ZINC06387840

 MMsINC code: MMs03700974
Type: Neutral
Formula: C21H19FN4O2S
SMILES:   S(C(CC)C(OC)=O)c1nnc(n1-c1ccc(F)cc1)-c1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H19FN4O2S/c1-3-18(20(27)28-2)29-21-25-24-19(26(21)14-10-8-13(22)9-11-14)16-12-23-17-7-5-4-6-15(16)17/h4-12,18,23H,3H2,1-2H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=106.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.473 g/mol  logS: -7.53208  SlogP: 4.5984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105988  Sterimol/B1: 2.33657  Sterimol/B2: 6.04996  Sterimol/B3: 6.7456
  Sterimol/B4: 6.81307  Sterimol/L: 16.2477 
 
 Surface and Volume Properties
  Accessible surface: 660.24  Positive charged surface: 384.664  Negative charged surface: 270.606  Volume: 369.375
  Hydrophobic surface: 531.561  Hydrophilic surface: 128.679
 
 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.