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ENAMINE-ZINC02648097

 MMsINC code: MMs01273539
Type: Neutral
Formula: C21H21N3O5S2
SMILES:   s1cc(nc1-c1ccccc1)COC(=O)C(NS(=O)(=O)c1ccc(NC(=O)C)cc1)C
InChI:   InChI=1/C21H21N3O5S2/c1-14(24-31(27,28)19-10-8-17(9-11-19)22-15(2)25)21(26)29-12-18-13-30-20(23-18)16-6-4-3-5-7-16/h3-11,13-14,24H,12H2,1-2H3,(H,22,25)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=76.3917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.547 g/mol  logS: -5.6438  SlogP: 3.4451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201448  Sterimol/B1: 2.58875  Sterimol/B2: 4.6994  Sterimol/B3: 5.2393
  Sterimol/B4: 5.55282  Sterimol/L: 24.1181 
 
 Surface and Volume Properties
  Accessible surface: 731.881  Positive charged surface: 383.806  Negative charged surface: 348.075  Volume: 404.75
  Hydrophobic surface: 530.906  Hydrophilic surface: 200.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.