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COMGENEX-ZINC06801809

 MMsINC code: MMs01211194
Type: Neutral
Formula: C19H25N3O2S
SMILES:   S(Cc1cc(ccc1)C(O)=O)c1nc(cc(n1)N(CCC)C)C(C)C
InChI:   InChI=1/C19H25N3O2S/c1-5-9-22(4)17-11-16(13(2)3)20-19(21-17)25-12-14-7-6-8-15(10-14)18(23)24/h6-8,10-11,13H,5,9,12H2,1-4H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=38.4792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -5.13276  SlogP: 4.7031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719984  Sterimol/B1: 2.62441  Sterimol/B2: 4.35673  Sterimol/B3: 4.41534
  Sterimol/B4: 8.54438  Sterimol/L: 17.9269 
 
 Surface and Volume Properties
  Accessible surface: 657.365  Positive charged surface: 434.727  Negative charged surface: 222.638  Volume: 354.375
  Hydrophobic surface: 424.096  Hydrophilic surface: 233.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01211195
COMGENEX-ZINC06801809