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ENAMINE-ZINC04036052

 MMsINC code: MMs01530856
Type: Neutral
Formula: C19H17N3O4S2
SMILES:   s1cccc1C1N(N=C(C1)c1ccc(NS(=O)(=O)C)cc1)C(=O)c1occc1
InChI:   InChI=1/C19H17N3O4S2/c1-28(24,25)21-14-8-6-13(7-9-14)15-12-16(18-5-3-11-27-18)22(20-15)19(23)17-4-2-10-26-17/h2-11,16,21H,12H2,1H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=79.4875 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: 0.059578  Sterimol/B1: 2.58892  Sterimol/B2: 4.99376  Sterimol/B3: 6.32212
  Sterimol/B4: 6.37302  Sterimol/L: 16.8124 
 
 Surface and Volume Properties
  Accessible surface: 651.555  Positive charged surface: 329.389  Negative charged surface: 322.167  Volume: 358.875
  Hydrophobic surface: 515.723  Hydrophilic surface: 135.832
 
 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.