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PUBCHEM-ZINC06656119

 MMsINC code: MMs03835840
Type: Neutral
Formula: C18H15NO4S2
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2)C(OCC)=O)\C(=O)N(C)C1=S
InChI:   InChI=1/C18H15NO4S2/c1-3-22-17(21)12-6-4-11(5-7-12)14-9-8-13(23-14)10-15-16(20)19(2)18(24)25-15/h4-10H,3H2,1-2H3/b15-10+

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Potential Energy
Epot(MMFF94)=71.8233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.453 g/mol  logS: -7.09364  SlogP: 3.9543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00740739  Sterimol/B1: 2.43004  Sterimol/B2: 2.73015  Sterimol/B3: 4.98258
  Sterimol/B4: 6.01706  Sterimol/L: 19.8325 
 
 Surface and Volume Properties
  Accessible surface: 619.897  Positive charged surface: 340.463  Negative charged surface: 279.434  Volume: 332.875
  Hydrophobic surface: 420.219  Hydrophilic surface: 199.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.