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CHEMDIV-ZINC06818959

 MMsINC code: MMs01042468
Type: Neutral
Formula: C18H23N3O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(n(c1)C)C(=O)Nc1cc(ccc1OC)C
InChI:   InChI=1/C18H23N3O4S/c1-13-6-7-17(25-3)15(10-13)19-18(22)16-11-14(12-20(16)2)26(23,24)21-8-4-5-9-21/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=85.6909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.465 g/mol  logS: -2.83526  SlogP: 2.73812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047983  Sterimol/B1: 1.969  Sterimol/B2: 3.79023  Sterimol/B3: 4.76533
  Sterimol/B4: 8.91836  Sterimol/L: 17.1819 
 
 Surface and Volume Properties
  Accessible surface: 636.87  Positive charged surface: 440.467  Negative charged surface: 196.403  Volume: 346.875
  Hydrophobic surface: 528.058  Hydrophilic surface: 108.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.