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ENAMINE-ZINC06087654

 MMsINC code: MMs01655884
Type: Neutral
Formula: C19H17F2N3O3S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)Nc1ccccc1OC(F)F)C2=O
InChI:   InChI=1/C19H17F2N3O3S/c20-19(21)27-13-7-3-2-6-12(13)23-15(25)9-24-10-22-17-16(18(24)26)11-5-1-4-8-14(11)28-17/h2-3,6-7,10,19H,1,4-5,8-9H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.425 g/mol  logS: -5.16624  SlogP: 4.40244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504775  Sterimol/B1: 2.36783  Sterimol/B2: 3.25364  Sterimol/B3: 4.53722
  Sterimol/B4: 7.25001  Sterimol/L: 17.9846 
 
 Surface and Volume Properties
  Accessible surface: 623.142  Positive charged surface: 377.436  Negative charged surface: 245.706  Volume: 340.625
  Hydrophobic surface: 442.662  Hydrophilic surface: 180.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.