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ENAMINE-ZINC03345982

 MMsINC code: MMs01386329
Type: Ionized
Formula: C22H16N3O5S2-
SMILES:   s1c2c(nc1-c1ccccc1C(OCC(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)=O)cc
cc2
InChI:   InChI=1/C22H17N3O5S2/c23-32(28,29)15-11-9-14(10-12-15)24-20(26)13-30-22(27)17-6-2-1-5-16(17)21-25-18-7-3-4-8-19(18)31-21/h1-12H,13H2,(H3,23,24,26,28,29)/p-1

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Potential Energy
Epot(MMFF94)=82.5888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.518 g/mol  logS: -7.38481  SlogP: 3.7304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577379  Sterimol/B1: 2.72959  Sterimol/B2: 4.07278  Sterimol/B3: 4.85234
  Sterimol/B4: 10.4527  Sterimol/L: 18.643 
 
 Surface and Volume Properties
  Accessible surface: 721.854  Positive charged surface: 332.117  Negative charged surface: 389.737  Volume: 398.625
  Hydrophobic surface: 538.669  Hydrophilic surface: 183.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  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:


MMs01386328
ENAMINE-ZINC03345982