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ENAMINE-ZINC01053123

 MMsINC code: MMs01237726
Type: Neutral
Formula: C19H17N3O4S2
SMILES:   s1cccc1C1N(N=C(C1)c1cc(NS(=O)(=O)C)ccc1)C(=O)c1occc1
InChI:   InChI=1/C19H17N3O4S2/c1-28(24,25)21-14-6-2-5-13(11-14)15-12-16(18-8-4-10-27-18)22(20-15)19(23)17-7-3-9-26-17/h2-11,16,21H,12H2,1H3/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.494 g/mol  logS: -4.92584  SlogP: 3.7996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712933  Sterimol/B1: 2.31933  Sterimol/B2: 5.34073  Sterimol/B3: 6.15855
  Sterimol/B4: 6.87499  Sterimol/L: 16.3685 
 
 Surface and Volume Properties
  Accessible surface: 650.956  Positive charged surface: 324.034  Negative charged surface: 326.922  Volume: 360
  Hydrophobic surface: 520.065  Hydrophilic surface: 130.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.