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CHEMBRIDGE-ZINC02868249

 MMsINC code: MMs00729854
Type: Neutral
Formula: C21H21FN4O2S
SMILES:   S(CCOc1ccccc1)c1nnc(n1CC=C)CNC(=O)c1ccccc1F
InChI:   InChI=1/C21H21FN4O2S/c1-2-12-26-19(15-23-20(27)17-10-6-7-11-18(17)22)24-25-21(26)29-14-13-28-16-8-4-3-5-9-16/h2-11H,1,12-15H2,(H,23,27)

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Potential Energy
Epot(MMFF94)=68.1499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -5.88231  SlogP: 4.2371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043382  Sterimol/B1: 2.5213  Sterimol/B2: 2.52409  Sterimol/B3: 5.21556
  Sterimol/B4: 9.41289  Sterimol/L: 22.4685 
 
 Surface and Volume Properties
  Accessible surface: 724.452  Positive charged surface: 400.539  Negative charged surface: 323.913  Volume: 384.75
  Hydrophobic surface: 549.592  Hydrophilic surface: 174.86
 
 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.