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ENAMINE-ZINC03280689

 MMsINC code: MMs01347705
Type: Neutral
Formula: C19H21N3O4S2
SMILES:   S\1C=C(N(Cc2occc2)/C/1=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1)C
InChI:   InChI=1/C19H21N3O4S2/c1-15-14-27-19(22(15)13-17-3-2-10-26-17)20-16-4-6-18(7-5-16)28(23,24)21-8-11-25-12-9-21/h2-7,10,14H,8-9,11-13H2,1H3/b20-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.526 g/mol  logS: -4.24671  SlogP: 3.6647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820719  Sterimol/B1: 2.80247  Sterimol/B2: 4.1158  Sterimol/B3: 5.61798
  Sterimol/B4: 6.30525  Sterimol/L: 16.7044 
 
 Surface and Volume Properties
  Accessible surface: 622.475  Positive charged surface: 361.898  Negative charged surface: 260.577  Volume: 366.25
  Hydrophobic surface: 482.678  Hydrophilic surface: 139.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.