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ASINEX-ZINC04844288

 MMsINC code: MMs00377150
Type: Neutral
Formula: C15H13NO5S2
SMILES:   S1\C(=C/c2cc3OCOc3cc2)\C(=O)N(CCC(OC)=O)C1=S
InChI:   InChI=1/C15H13NO5S2/c1-19-13(17)4-5-16-14(18)12(23-15(16)22)7-9-2-3-10-11(6-9)21-8-20-10/h2-3,6-7H,4-5,8H2,1H3/b12-7+

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Potential Energy
Epot(MMFF94)=60.1738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.403 g/mol  logS: -4.48314  SlogP: 2.1796  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0432086  Sterimol/B1: 3.0277  Sterimol/B2: 3.10828  Sterimol/B3: 3.50224
  Sterimol/B4: 8.57139  Sterimol/L: 15.0488 
 
 Surface and Volume Properties
  Accessible surface: 566.232  Positive charged surface: 323.602  Negative charged surface: 242.63  Volume: 294.25
  Hydrophobic surface: 335.445  Hydrophilic surface: 230.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.