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ASINEX-ZINC03037389

 MMsINC code: MMs00283983
Type: Neutral
Formula: C16H16N2O5S
SMILES:   S1\C(=C\c2cc3OCOc3cc2)\C(=O)N(CN2CCOCC2)C1=O
InChI:   InChI=1/C16H16N2O5S/c19-15-14(8-11-1-2-12-13(7-11)23-10-22-12)24-16(20)18(15)9-17-3-5-21-6-4-17/h1-2,7-8H,3-6,9-10H2/b14-8+

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Potential Energy
Epot(MMFF94)=65.2796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.379 g/mol  logS: -2.83464  SlogP: 1.7413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898973  Sterimol/B1: 2.81304  Sterimol/B2: 4.82817  Sterimol/B3: 5.16164
  Sterimol/B4: 5.59611  Sterimol/L: 15.6903 
 
 Surface and Volume Properties
  Accessible surface: 555.864  Positive charged surface: 377.338  Negative charged surface: 178.526  Volume: 299.5
  Hydrophobic surface: 380.2  Hydrophilic surface: 175.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.