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CHEMDIV-ZINC06752246

 MMsINC code: MMs01015406
Type: Neutral
Formula: C22H25FN4OS
SMILES:   S(Cc1ccc(F)cc1)c1nc2c(n1CC(=O)N1CCCCC1CC)cncc2
InChI:   InChI=1/C22H25FN4OS/c1-2-18-5-3-4-12-26(18)21(28)14-27-20-13-24-11-10-19(20)25-22(27)29-15-16-6-8-17(23)9-7-16/h6-11,13,18H,2-5,12,14-15H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -5.47618  SlogP: 5.1866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160706  Sterimol/B1: 2.48749  Sterimol/B2: 3.37319  Sterimol/B3: 7.5002
  Sterimol/B4: 10.2826  Sterimol/L: 16.3729 
 
 Surface and Volume Properties
  Accessible surface: 686.226  Positive charged surface: 464.253  Negative charged surface: 221.973  Volume: 389.375
  Hydrophobic surface: 591.234  Hydrophilic surface: 94.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.