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ANALYTICONDISCOVERY-ZINC04278015

 MMsINC code: MMs00035524
Type: Neutral
Formula: C19H18FN3O4S
SMILES:   S(=O)(=O)(N1C2C(NC(=O)N(C2=O)c2ccc(F)cc2)CC1)Cc1ccccc1
InChI:   InChI=1/C19H18FN3O4S/c20-14-6-8-15(9-7-14)23-18(24)17-16(21-19(23)25)10-11-22(17)28(26,27)12-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2,(H,21,25)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.434 g/mol  logS: -4.15588  SlogP: 2.1212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089845  Sterimol/B1: 3.16685  Sterimol/B2: 3.60671  Sterimol/B3: 3.83796
  Sterimol/B4: 7.35001  Sterimol/L: 17.1307 
 
 Surface and Volume Properties
  Accessible surface: 610.502  Positive charged surface: 346.163  Negative charged surface: 264.339  Volume: 342.125
  Hydrophobic surface: 487.213  Hydrophilic surface: 123.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.