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PUBCHEM-ZINC03695667

 MMsINC code: MMs03045796
Type: Neutral
Formula: C19H18F3N3S
SMILES:   s1c(ccc1C)-c1nn(c2NCCCCc12)-c1ccccc1C(F)(F)F
InChI:   InChI=1/C19H18F3N3S/c1-12-9-10-16(26-12)17-13-6-4-5-11-23-18(13)25(24-17)15-8-3-2-7-14(15)19(20,21)22/h2-3,7-10,23H,4-6,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.434 g/mol  logS: -5.62159  SlogP: 5.98769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445146  Sterimol/B1: 2.58859  Sterimol/B2: 3.63584  Sterimol/B3: 4.99966
  Sterimol/B4: 7.3382  Sterimol/L: 15.9986 
 
 Surface and Volume Properties
  Accessible surface: 572.742  Positive charged surface: 307.849  Negative charged surface: 264.893  Volume: 328
  Hydrophobic surface: 468.441  Hydrophilic surface: 104.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.