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ENAMINE-ZINC03536018

 MMsINC code: MMs01496144
Type: Neutral
Formula: C19H25FN4O4S
SMILES:   S(CC(=O)N(CCOC)C=1C(=O)NC(=O)N(CC(C)C)C=1N)c1ccc(F)cc1
InChI:   InChI=1/C19H25FN4O4S/c1-12(2)10-24-17(21)16(18(26)22-19(24)27)23(8-9-28-3)15(25)11-29-14-6-4-13(20)5-7-14/h4-7,12H,8-11,21H2,1-3H3,(H,22,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -4.46942  SlogP: 1.7284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904878  Sterimol/B1: 2.72806  Sterimol/B2: 3.23287  Sterimol/B3: 4.82535
  Sterimol/B4: 7.394  Sterimol/L: 18.4809 
 
 Surface and Volume Properties
  Accessible surface: 675.813  Positive charged surface: 434.182  Negative charged surface: 241.631  Volume: 383
  Hydrophobic surface: 462.675  Hydrophilic surface: 213.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.