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ANALYTICONDISCOVERY-ZINC08297156

 MMsINC code: MMs00039733
Type: Neutral
Formula: C20H18F2N2O2S
SMILES:   S(CC)C1C2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1ccc(F)cc1F
InChI:   InChI=1/C20H18F2N2O2S/c1-2-27-17-7-8-24-18(17)19(25)23-16-6-3-11(9-14(16)20(24)26)13-5-4-12(21)10-15(13)22/h3-6,9-10,17-18H,2,7-8H2,1H3,(H,23,25)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.438 g/mol  logS: -6.46199  SlogP: 3.9201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975621  Sterimol/B1: 2.41138  Sterimol/B2: 2.48417  Sterimol/B3: 6.17255
  Sterimol/B4: 6.4507  Sterimol/L: 18.8442 
 
 Surface and Volume Properties
  Accessible surface: 610.953  Positive charged surface: 350.018  Negative charged surface: 256.245  Volume: 340.25
  Hydrophobic surface: 469.202  Hydrophilic surface: 141.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.