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CHEMBRIDGE-ZINC04645988

 MMsINC code: MMs00774044
Type: Neutral
Formula: C20H17FN4O2S
SMILES:   S1C=2N(N=C1CC(C)C)C(=N)\C(=C/c1oc(cc1)-c1ccc(F)cc1)\C(=O)N=2
InChI:   InChI=1/C20H17FN4O2S/c1-11(2)9-17-24-25-18(22)15(19(26)23-20(25)28-17)10-14-7-8-16(27-14)12-3-5-13(21)6-4-12/h3-8,10-11,22H,9H2,1-2H3/b15-10-,22-18-

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Potential Energy
Epot(MMFF94)=92.8566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.446 g/mol  logS: -8.03569  SlogP: 4.75097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253656  Sterimol/B1: 2.9017  Sterimol/B2: 4.09196  Sterimol/B3: 4.83467
  Sterimol/B4: 5.58593  Sterimol/L: 19.4235 
 
 Surface and Volume Properties
  Accessible surface: 642.673  Positive charged surface: 336.96  Negative charged surface: 305.713  Volume: 354.25
  Hydrophobic surface: 442.228  Hydrophilic surface: 200.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.