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ENAMINE-ZINC06590717

 MMsINC code: MMs01681949
Type: Neutral
Formula: C13H18N2O5S2
SMILES:   S(=O)(=O)(N)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,(H,15,16)(H2,14,18,19)

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Potential Energy
Epot(MMFF94)=29.1032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.428 g/mol  logS: -3.48488  SlogP: 0.5129  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0261864  Sterimol/B1: 2.98017  Sterimol/B2: 3.60236  Sterimol/B3: 3.67498
  Sterimol/B4: 4.97287  Sterimol/L: 22.2574 
 
 Surface and Volume Properties
  Accessible surface: 613.511  Positive charged surface: 371.061  Negative charged surface: 242.451  Volume: 299.625
  Hydrophobic surface: 337.079  Hydrophilic surface: 276.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01681950
ENAMINE-ZINC06590717