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CHEMDIV-ZINC06752260

 MMsINC code: MMs01015419
Type: Neutral
Formula: C22H25FN4OS
SMILES:   S(Cc1ccc(F)cc1)c1nc2c(n1C(CC)C(=O)NC1CCCC1)cncc2
InChI:   InChI=1/C22H25FN4OS/c1-2-19(21(28)25-17-5-3-4-6-17)27-20-13-24-12-11-18(20)26-22(27)29-14-15-7-9-16(23)10-8-15/h7-13,17,19H,2-6,14H2,1H3,(H,25,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -5.78394  SlogP: 5.2345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1915  Sterimol/B1: 2.48101  Sterimol/B2: 5.57082  Sterimol/B3: 6.51474
  Sterimol/B4: 10.3307  Sterimol/L: 13.7144 
 
 Surface and Volume Properties
  Accessible surface: 687.254  Positive charged surface: 457.809  Negative charged surface: 229.445  Volume: 395.25
  Hydrophobic surface: 596.093  Hydrophilic surface: 91.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.