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ANALYTICONDISCOVERY-ZINC08299912

 MMsINC code: MMs00041272
Type: Neutral
Formula: C20H18F2N2O2S
SMILES:   S(CC)C1CC2N(C1)C(=O)c1cc(ccc1NC2=O)-c1ccc(F)cc1F
InChI:   InChI=1/C20H18F2N2O2S/c1-2-27-13-9-18-19(25)23-17-6-3-11(7-15(17)20(26)24(18)10-13)14-5-4-12(21)8-16(14)22/h3-8,13,18H,2,9-10H2,1H3,(H,23,25)/t13-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.647 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: 0.046468  Sterimol/B1: 2.62617  Sterimol/B2: 3.42459  Sterimol/B3: 3.65313
  Sterimol/B4: 7.20613  Sterimol/L: 18.7167 
 
 Surface and Volume Properties
  Accessible surface: 616.553  Positive charged surface: 350.359  Negative charged surface: 262.349  Volume: 341.125
  Hydrophobic surface: 469.686  Hydrophilic surface: 146.867
 
 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.