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PUBCHEM-ZINC04749199

 MMsINC code: MMs03165766
Type: Neutral
Formula: C12H16N2O5S2
SMILES:   S(=O)(=O)(NC(C(O)=O)CSC)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C12H16N2O5S2/c1-8(15)13-9-3-5-10(6-4-9)21(18,19)14-11(7-20-2)12(16)17/h3-6,11,14H,7H2,1-2H3,(H,13,15)(H,16,17)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=42.2649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.401 g/mol  logS: -2.42003  SlogP: 0.7395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538449  Sterimol/B1: 3.02315  Sterimol/B2: 3.90648  Sterimol/B3: 3.98015
  Sterimol/B4: 5.52356  Sterimol/L: 17.7753 
 
 Surface and Volume Properties
  Accessible surface: 537.636  Positive charged surface: 303.49  Negative charged surface: 234.146  Volume: 279.75
  Hydrophobic surface: 312.738  Hydrophilic surface: 224.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03165767
PUBCHEM-ZINC04749199