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ENAMINE-ZINC03236068

 MMsINC code: MMs01321932
Type: Ionized
Formula: C19H19N2O6S2-
SMILES:   s1c(ccc1S(=O)(=O)N1CCOCC1)/C(=C/c1ccc(NC(=O)C)cc1)/C(=O)[O-]
InChI:   InChI=1/C19H20N2O6S2/c1-13(22)20-15-4-2-14(3-5-15)12-16(19(23)24)17-6-7-18(28-17)29(25,26)21-8-10-27-11-9-21/h2-7,12H,8-11H2,1H3,(H,20,22)(H,23,24)/p-1/b16-12-

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Potential Energy
Epot(MMFF94)=63.9739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.501 g/mol  logS: -4.43046  SlogP: 1.0179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408727  Sterimol/B1: 3.84074  Sterimol/B2: 3.84984  Sterimol/B3: 5.04015
  Sterimol/B4: 6.51883  Sterimol/L: 20.1984 
 
 Surface and Volume Properties
  Accessible surface: 677.635  Positive charged surface: 371.15  Negative charged surface: 306.485  Volume: 374.5
  Hydrophobic surface: 474.732  Hydrophilic surface: 202.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs01321931
ENAMINE-ZINC03236068