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ENAMINE-ZINC00636244

 MMsINC code: MMs01234627
Type: Neutral
Formula: C22H22N4O3S
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(CC2OCCC2)c1N)cccc3)c1ccc(cc1)C
InChI:   InChI=1/C22H22N4O3S/c1-14-8-10-16(11-9-14)30(27,28)20-19-22(25-18-7-3-2-6-17(18)24-19)26(21(20)23)13-15-5-4-12-29-15/h2-3,6-11,15H,4-5,12-13,23H2,1H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=114.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.509 g/mol  logS: -5.71204  SlogP: 3.75332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974723  Sterimol/B1: 2.23041  Sterimol/B2: 3.26537  Sterimol/B3: 6.1666
  Sterimol/B4: 9.90203  Sterimol/L: 17.0812 
 
 Surface and Volume Properties
  Accessible surface: 682.157  Positive charged surface: 426.414  Negative charged surface: 255.743  Volume: 385.75
  Hydrophobic surface: 564.896  Hydrophilic surface: 117.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: no related molecules available.