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NCID-ZINC01653529

 MMsINC code: MMs02292512
Type: Neutral
Formula: C18H23N2O4S+
SMILES:   S(C)C=1N(C(OCc2ccccc2)=O)C(CC=1C=[N+](C)C)C(OC)=O
InChI:   InChI=1/C18H23N2O4S/c1-19(2)11-14-10-15(17(21)23-3)20(16(14)25-4)18(22)24-12-13-8-6-5-7-9-13/h5-9,11,15H,10,12H2,1-4H3/q+1/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=114.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.458 g/mol  logS: -3.56651  SlogP: 2.7544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873672  Sterimol/B1: 3.36283  Sterimol/B2: 4.48944  Sterimol/B3: 4.50523
  Sterimol/B4: 7.91696  Sterimol/L: 15.505 
 
 Surface and Volume Properties
  Accessible surface: 627.798  Positive charged surface: 454.45  Negative charged surface: 173.348  Volume: 346.625
  Hydrophobic surface: 526.482  Hydrophilic surface: 101.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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.