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PUBCHEM-ZINC05996631

 MMsINC code: MMs03480660
Type: Neutral
Formula: C18H22N3O4S+
SMILES:   S(=O)(=O)(N1CC[N+](CC1)=C1NC=CC=C1)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C18H21N3O4S/c1-2-25-18(22)15-6-8-16(9-7-15)26(23,24)21-13-11-20(12-14-21)17-5-3-4-10-19-17/h3-10H,2,11-14H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=91.6839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.457 g/mol  logS: -3.22041  SlogP: 0.9517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765216  Sterimol/B1: 2.77081  Sterimol/B2: 4.16094  Sterimol/B3: 4.44306
  Sterimol/B4: 7.41048  Sterimol/L: 19.2302 
 
 Surface and Volume Properties
  Accessible surface: 630.499  Positive charged surface: 422.93  Negative charged surface: 207.569  Volume: 342.125
  Hydrophobic surface: 477.551  Hydrophilic surface: 152.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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.