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SPECS-ZINC04666120

 MMsINC code: MMs03942545
Type: Neutral
Formula: C22H23F2N3S
SMILES:   S=C(NC1CCCCC1)N1N=C(CC1c1ccc(F)cc1)c1ccc(F)cc1
InChI:   InChI=1/C22H23F2N3S/c23-17-10-6-15(7-11-17)20-14-21(16-8-12-18(24)13-9-16)27(26-20)22(28)25-19-4-2-1-3-5-19/h6-13,19,21H,1-5,14H2,(H,25,28)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=86.1719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.509 g/mol  logS: -6.88068  SlogP: 5.4186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905718  Sterimol/B1: 2.83359  Sterimol/B2: 3.5905  Sterimol/B3: 5.21587
  Sterimol/B4: 10.0504  Sterimol/L: 16.6359 
 
 Surface and Volume Properties
  Accessible surface: 654.955  Positive charged surface: 389.747  Negative charged surface: 265.208  Volume: 374.25
  Hydrophobic surface: 594.206  Hydrophilic surface: 60.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.