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ENAMINE-ZINC03344635

 MMsINC code: MMs01385377
Type: Neutral
Formula: C19H18FN3O4S3
SMILES:   s1c2cc(NC(=O)C3N(S(=O)(=O)c4ccc(F)cc4)CC(O)C3)ccc2nc1SC
InChI:   InChI=1/C19H18FN3O4S3/c1-28-19-22-15-7-4-12(8-17(15)29-19)21-18(25)16-9-13(24)10-23(16)30(26,27)14-5-2-11(20)3-6-14/h2-8,13,16,24H,9-10H2,1H3,(H,21,25)/t13-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=86.4075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.566 g/mol  logS: -6.04617  SlogP: 2.9199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767716  Sterimol/B1: 3.90468  Sterimol/B2: 3.96699  Sterimol/B3: 5.05278
  Sterimol/B4: 6.48931  Sterimol/L: 20.3621 
 
 Surface and Volume Properties
  Accessible surface: 687.917  Positive charged surface: 354.657  Negative charged surface: 333.26  Volume: 383
  Hydrophobic surface: 503.935  Hydrophilic surface: 183.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.