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CHEMDIV-ZINC07005468

 MMsINC code: MMs01070838
Type: Neutral
Formula: C18H20N2O5S
SMILES:   S(=O)(=O)(NCCCc1occc1)c1cc(ccc1OC)-c1onc(c1)C
InChI:   InChI=1/C18H20N2O5S/c1-13-11-17(25-20-13)14-7-8-16(23-2)18(12-14)26(21,22)19-9-3-5-15-6-4-10-24-15/h4,6-8,10-12,19H,3,5,9H2,1-2H3

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Potential Energy
Epot(MMFF94)=55.2671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.433 g/mol  logS: -4.41087  SlogP: 3.16269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808188  Sterimol/B1: 2.64638  Sterimol/B2: 2.82453  Sterimol/B3: 6.26622
  Sterimol/B4: 6.57259  Sterimol/L: 20.3929 
 
 Surface and Volume Properties
  Accessible surface: 634.124  Positive charged surface: 354.771  Negative charged surface: 279.353  Volume: 339.375
  Hydrophobic surface: 511.734  Hydrophilic surface: 122.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.