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ENAMINE-ZINC03317651

 MMsINC code: MMs01368043
Type: Neutral
Formula: C20H19N3O6S2
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)\C=C\C(=O)Nc1ccc(S(=O)(=O)N)cc
1
InChI:   InChI=1/C20H19N3O6S2/c21-30(25,26)18-10-6-16(7-11-18)23-20(24)12-5-15-3-8-19(9-4-15)31(27,28)22-14-17-2-1-13-29-17/h1-13,22H,14H2,(H,23,24)(H2,21,25,26)/b12-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.519 g/mol  logS: -5.44475  SlogP: 2.3238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030703  Sterimol/B1: 2.11702  Sterimol/B2: 2.49094  Sterimol/B3: 5.25404
  Sterimol/B4: 7.91512  Sterimol/L: 23.6729 
 
 Surface and Volume Properties
  Accessible surface: 729.104  Positive charged surface: 340.943  Negative charged surface: 388.161  Volume: 388.625
  Hydrophobic surface: 451.516  Hydrophilic surface: 277.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01368044
ENAMINE-ZINC03317651