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IFLAB-ZINC04941713

 MMsINC code: MMs02068872
Type: Neutral
Formula: C18H22FN5O2S
SMILES:   S1Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)C(=O)NCCCN(C)C)C1
InChI:   InChI=1/C18H22FN5O2S/c1-23(2)9-3-8-20-17(25)18(26)21-16-14-10-27-11-15(14)22-24(16)13-6-4-12(19)5-7-13/h4-7H,3,8-11H2,1-2H3,(H,20,25)(H,21,26)

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Potential Energy
Epot(MMFF94)=127.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -3.86011  SlogP: 2.2974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272391  Sterimol/B1: 2.59461  Sterimol/B2: 3.76784  Sterimol/B3: 5.49685
  Sterimol/B4: 7.93721  Sterimol/L: 18.2767 
 
 Surface and Volume Properties
  Accessible surface: 671.284  Positive charged surface: 448.853  Negative charged surface: 222.43  Volume: 354.875
  Hydrophobic surface: 513.444  Hydrophilic surface: 157.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02068873
IFLAB-ZINC04941713