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PUBCHEM-ZINC02091006

MMsINC code: MMs02871841

Type: Neutral
Formula: C13H12N2O4S2
SMILES:   s1c(C(=O)N)c(C)c(C(OC)=O)c1NC(=O)c1sccc1
InChI:   InChI=1/C13H12N2O4S2/c1-6-8(13(18)19-2)12(21-9(6)10(14)16)15-11(17)7-4-3-5-20-7/h3-5H,1-2H3,(H2,14,16)(H,15,17)

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Potential Energy
Epot(MMFF94)=58.4474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.381 g/mol  logS: -4.07379  SlogP: 2.25582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191323  Sterimol/B1: 2.97723  Sterimol/B2: 3.17626  Sterimol/B3: 5.43411
  Sterimol/B4: 6.27031  Sterimol/L: 14.6871 
 
 Surface and Volume Properties
  Accessible surface: 530.912  Positive charged surface: 276.739  Negative charged surface: 254.173  Volume: 270.125
  Hydrophobic surface: 365.314  Hydrophilic surface: 165.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.