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MAYBRIDGE-ZINC01048328

 MMsINC code: MMs02157460
Type: Neutral
Formula: C19H22F3N5S
SMILES:   S=C(Nc1ccc(cc1C)C)N1CCC(Nc2nc(ccn2)C(F)(F)F)CC1
InChI:   InChI=1/C19H22F3N5S/c1-12-3-4-15(13(2)11-12)25-18(28)27-9-6-14(7-10-27)24-17-23-8-5-16(26-17)19(20,21)22/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H,25,28)(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.48 g/mol  logS: -6.26742  SlogP: 4.69704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455053  Sterimol/B1: 3.35341  Sterimol/B2: 4.11059  Sterimol/B3: 4.85654
  Sterimol/B4: 5.21009  Sterimol/L: 20.6537 
 
 Surface and Volume Properties
  Accessible surface: 665.132  Positive charged surface: 388.614  Negative charged surface: 276.518  Volume: 365.625
  Hydrophobic surface: 461.45  Hydrophilic surface: 203.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.