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ENAMINE-ZINC06590717

 MMsINC code: MMs01681950
Type: Ionized
Formula: C13H17N2O5S2-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)CSCC(OCC)=O
InChI:   InChI=1/C13H18N2O5S2/c1-2-20-13(17)9-21-8-12(16)15-7-10-3-5-11(6-4-10)22(14,18)19/h3-6H,2,7-9H2,1H3,(H3,14,15,16,18,19)/p-1

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Potential Energy
Epot(MMFF94)=36.8191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.42 g/mol  logS: -3.50927  SlogP: 0.8371  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0422994  Sterimol/B1: 3.36736  Sterimol/B2: 3.97707  Sterimol/B3: 4.16541
  Sterimol/B4: 6.84599  Sterimol/L: 19.9148 
 
 Surface and Volume Properties
  Accessible surface: 616.208  Positive charged surface: 337.979  Negative charged surface: 278.229  Volume: 298.375
  Hydrophobic surface: 359.975  Hydrophilic surface: 256.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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MMs01681949
ENAMINE-ZINC06590717