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ENAMINE-ZINC03343671

 MMsINC code: MMs01384702
Type: Neutral
Formula: C20H21N3O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(\N=C\2/c3c(N(CC)C/2=O)cccc3)cc1
InChI:   InChI=1/C20H21N3O4S/c1-2-23-18-6-4-3-5-17(18)19(20(23)24)21-15-7-9-16(10-8-15)28(25,26)22-11-13-27-14-12-22/h3-10H,2,11-14H2,1H3/b21-19-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -4.38561  SlogP: 2.1948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052146  Sterimol/B1: 2.51241  Sterimol/B2: 3.00815  Sterimol/B3: 5.19421
  Sterimol/B4: 7.92257  Sterimol/L: 18.3264 
 
 Surface and Volume Properties
  Accessible surface: 644.078  Positive charged surface: 418.703  Negative charged surface: 225.375  Volume: 359
  Hydrophobic surface: 521.582  Hydrophilic surface: 122.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.