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IBS-ZINC06759195

 MMsINC code: MMs01969363
Type: Neutral
Formula: C18H18N2O5S
SMILES:   s1c2N(CCc3ccccc3)C(=O)N(CCO)C(=O)c2c(C)c1C(O)=O
InChI:   InChI=1/C18H18N2O5S/c1-11-13-15(22)19(9-10-21)18(25)20(16(13)26-14(11)17(23)24)8-7-12-5-3-2-4-6-12/h2-6,21H,7-10H2,1H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=44.0421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.417 g/mol  logS: -3.60055  SlogP: 2.37189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463395  Sterimol/B1: 3.13969  Sterimol/B2: 3.2106  Sterimol/B3: 5.75452
  Sterimol/B4: 7.99266  Sterimol/L: 15.3017 
 
 Surface and Volume Properties
  Accessible surface: 595.924  Positive charged surface: 367.791  Negative charged surface: 228.134  Volume: 328.375
  Hydrophobic surface: 422.201  Hydrophilic surface: 173.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01969364
IBS-ZINC06759195