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PUBCHEM-ZINC06073063

 MMsINC code: MMs03525859
Type: Neutral
Formula: C15H15NO4S2
SMILES:   S1\C(=C/c2cc(O)ccc2)\C(=O)N(CC(OCCC)=O)C1=S
InChI:   InChI=1/C15H15NO4S2/c1-2-6-20-13(18)9-16-14(19)12(22-15(16)21)8-10-4-3-5-11(17)7-10/h3-5,7-8,17H,2,6,9H2,1H3/b12-8+

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Potential Energy
Epot(MMFF94)=56.3082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.42 g/mol  logS: -4.81315  SlogP: 2.5466  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0450372  Sterimol/B1: 2.86642  Sterimol/B2: 3.36817  Sterimol/B3: 3.84984
  Sterimol/B4: 8.45389  Sterimol/L: 16.1859 
 
 Surface and Volume Properties
  Accessible surface: 574.937  Positive charged surface: 312.709  Negative charged surface: 262.228  Volume: 297.75
  Hydrophobic surface: 336.458  Hydrophilic surface: 238.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.