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CHEMDIV-ZINC07005229

 MMsINC code: MMs01070682
Type: Neutral
Formula: C17H18N2O5S
SMILES:   S(=O)(=O)(NCc1occc1)c1cc(ccc1OC)-c1onc(C)c1C
InChI:   InChI=1/C17H18N2O5S/c1-11-12(2)19-24-17(11)13-6-7-15(22-3)16(9-13)25(20,21)18-10-14-5-4-8-23-14/h4-9,18H,10H2,1-3H3

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Potential Energy
Epot(MMFF94)=55.9951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.406 g/mol  logS: -4.3081  SlogP: 3.30494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113275  Sterimol/B1: 2.0128  Sterimol/B2: 3.94371  Sterimol/B3: 5.76754
  Sterimol/B4: 6.64194  Sterimol/L: 18.1003 
 
 Surface and Volume Properties
  Accessible surface: 595.3  Positive charged surface: 319.501  Negative charged surface: 275.799  Volume: 319.75
  Hydrophobic surface: 471.603  Hydrophilic surface: 123.697
 
 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.