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ENAMINE-ZINC03477119

 MMsINC code: MMs01463985
Type: Neutral
Formula: C18H21FN4O3S
SMILES:   S1CC2(NC(=O)N(CC(=O)N3CCN(CC3)c3ccc(F)cc3)C2=O)CC1
InChI:   InChI=1/C18H21FN4O3S/c19-13-1-3-14(4-2-13)21-6-8-22(9-7-21)15(24)11-23-16(25)18(20-17(23)26)5-10-27-12-18/h1-4H,5-12H2,(H,20,26)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=123.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -3.60913  SlogP: 0.9018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493147  Sterimol/B1: 2.39893  Sterimol/B2: 3.75536  Sterimol/B3: 4.45323
  Sterimol/B4: 4.85925  Sterimol/L: 19.5437 
 
 Surface and Volume Properties
  Accessible surface: 615.014  Positive charged surface: 392.179  Negative charged surface: 222.835  Volume: 343.75
  Hydrophobic surface: 441.527  Hydrophilic surface: 173.487
 
 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.