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PUBCHEM-ZINC02940211

 MMsINC code: MMs02963439
Type: Neutral
Formula: C20H20FN3O2S
SMILES:   S(CC1Nc2c(NC1=O)cc(cc2)C(=O)NC1CC1)Cc1ccc(F)cc1
InChI:   InChI=1/C20H20FN3O2S/c21-14-4-1-12(2-5-14)10-27-11-18-20(26)24-17-9-13(3-8-16(17)23-18)19(25)22-15-6-7-15/h1-5,8-9,15,18,23H,6-7,10-11H2,(H,22,25)(H,24,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -5.28554  SlogP: 3.6503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440496  Sterimol/B1: 2.85582  Sterimol/B2: 3.45608  Sterimol/B3: 4.02656
  Sterimol/B4: 9.09993  Sterimol/L: 19.2061 
 
 Surface and Volume Properties
  Accessible surface: 666.445  Positive charged surface: 392.154  Negative charged surface: 274.291  Volume: 352.75
  Hydrophobic surface: 464.975  Hydrophilic surface: 201.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.