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CHEMDIV-ZINC01033785

 MMsINC code: MMs00861728
Type: Neutral
Formula: C18H18N4O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccc(cc1)C(=O)C)c1c2nonc2ccc1
InChI:   InChI=1/C18H18N4O4S/c1-13(23)14-5-7-15(8-6-14)21-9-11-22(12-10-21)27(24,25)17-4-2-3-16-18(17)20-26-19-16/h2-8H,9-12H2,1H3

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Potential Energy
Epot(MMFF94)=165.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.432 g/mol  logS: -3.93595  SlogP: 1.9363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431069  Sterimol/B1: 3.75365  Sterimol/B2: 3.78828  Sterimol/B3: 3.8091
  Sterimol/B4: 4.55552  Sterimol/L: 19.1434 
 
 Surface and Volume Properties
  Accessible surface: 590.502  Positive charged surface: 335.046  Negative charged surface: 255.456  Volume: 331.25
  Hydrophobic surface: 405.107  Hydrophilic surface: 185.395
 
 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.