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ENAMINE-ZINC06508766

 MMsINC code: MMs01665149
Type: Neutral
Formula: C13H18N2O5S2
SMILES:   S(=O)(=O)(N(C)C)c1ccc(NC(=O)CSC(C(O)=O)C)cc1
InChI:   InChI=1/C13H18N2O5S2/c1-9(13(17)18)21-8-12(16)14-10-4-6-11(7-5-10)22(19,20)15(2)3/h4-7,9H,8H2,1-3H3,(H,14,16)(H,17,18)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=64.2199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.428 g/mol  logS: -2.81546  SlogP: 1.0817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039976  Sterimol/B1: 1.969  Sterimol/B2: 3.9888  Sterimol/B3: 4.11043
  Sterimol/B4: 5.23037  Sterimol/L: 19.0723 
 
 Surface and Volume Properties
  Accessible surface: 578.79  Positive charged surface: 362.392  Negative charged surface: 216.398  Volume: 298.875
  Hydrophobic surface: 339.286  Hydrophilic surface: 239.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01665150
ENAMINE-ZINC06508766