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ANALYTICONDISCOVERY-ZINC08297425

 MMsINC code: MMs00039819
Type: Neutral
Formula: C19H17F2N3O4S
SMILES:   S(=O)(=O)(NC1CC2N(C1)C(=O)c1cc(ccc1NC2=O)-c1ccc(F)cc1F)C
InChI:   InChI=1/C19H17F2N3O4S/c1-29(27,28)23-12-8-17-18(25)22-16-5-2-10(6-14(16)19(26)24(17)9-12)13-4-3-11(20)7-15(13)21/h2-7,12,17,23H,8-9H2,1H3,(H,22,25)/t12-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.424 g/mol  logS: -4.95136  SlogP: 1.7162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543449  Sterimol/B1: 2.38937  Sterimol/B2: 3.31027  Sterimol/B3: 4.08697
  Sterimol/B4: 8.00153  Sterimol/L: 18.5283 
 
 Surface and Volume Properties
  Accessible surface: 619.938  Positive charged surface: 315.41  Negative charged surface: 300.038  Volume: 345
  Hydrophobic surface: 431.716  Hydrophilic surface: 188.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.