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CHEMBLOCK-ZINC00141274

 MMsINC code: MMs00501675
Type: Neutral
Formula: C13H13NO4S2
SMILES:   s1c2c(ccc(SCC(OC)=O)c2)c(N)c1C(OC)=O
InChI:   InChI=1/C13H13NO4S2/c1-17-10(15)6-19-7-3-4-8-9(5-7)20-12(11(8)14)13(16)18-2/h3-5H,6,14H2,1-2H3

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Potential Energy
Epot(MMFF94)=59.4444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.382 g/mol  logS: -4.57041  SlogP: 2.5352  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00603134  Sterimol/B1: 2.37493  Sterimol/B2: 2.37576  Sterimol/B3: 4.07205
  Sterimol/B4: 4.18156  Sterimol/L: 19.0916 
 
 Surface and Volume Properties
  Accessible surface: 537.116  Positive charged surface: 338.279  Negative charged surface: 192.873  Volume: 269.5
  Hydrophobic surface: 376.778  Hydrophilic surface: 160.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.