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COMGENEX-ZINC04155521

 MMsINC code: MMs01129444
Type: Neutral
Formula: C24H29N2O3S+
SMILES:   S(C(C(OCC)=O)C)c1[nH+]cc(n1CCC(c1ccccc1)c1ccccc1)CO
InChI:   InChI=1/C24H28N2O3S/c1-3-29-23(28)18(2)30-24-25-16-21(17-27)26(24)15-14-22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,16,18,22,27H,3,14-15,17H2,1-2H3/p+1/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=50.6061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.573 g/mol  logS: -6.14199  SlogP: 4.5932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195742  Sterimol/B1: 4.85371  Sterimol/B2: 5.18842  Sterimol/B3: 5.74553
  Sterimol/B4: 8.8311  Sterimol/L: 17.8057 
 
 Surface and Volume Properties
  Accessible surface: 719.512  Positive charged surface: 488.589  Negative charged surface: 230.923  Volume: 427.875
  Hydrophobic surface: 528.541  Hydrophilic surface: 190.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01129445
COMGENEX-ZINC04155521