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COMGENEX-ZINC04156040

 MMsINC code: MMs01129505
Type: Ionized
Formula: C17H22N3O5S2-
SMILES:   S(CCCC(OCC)=O)c1ncc(n1Cc1ccc(S(=O)([O-])=[NH])cc1)CO
InChI:   InChI=1/C17H22N3O5S2/c1-2-25-16(22)4-3-9-26-17-19-10-14(12-21)20(17)11-13-5-7-15(8-6-13)27(18,23)24/h5-8,10,21H,2-4,9,11-12H2,1H3,(H-,18,23,24)/q-1

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Potential Energy
Epot(MMFF94)=27.3934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.511 g/mol  logS: -4.26816  SlogP: 2.3635  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.043698  Sterimol/B1: 3.11546  Sterimol/B2: 4.56981  Sterimol/B3: 5.54383
  Sterimol/B4: 6.89422  Sterimol/L: 20.911 
 
 Surface and Volume Properties
  Accessible surface: 694.708  Positive charged surface: 431.51  Negative charged surface: 263.198  Volume: 365.5
  Hydrophobic surface: 420.97  Hydrophilic surface: 273.738
 
 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:


MMs01129504
COMGENEX-ZINC04156040