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PUBCHEM-ZINC04773307

 MMsINC code: MMs03168951
Type: Neutral
Formula: C25H27N5O3S
SMILES:   S(CC1OC(n2c3ncnc(N)c3nc2)C(OCc2ccccc2)C1OCc1ccccc1)C
InChI:   InChI=1/C25H27N5O3S/c1-34-14-19-21(31-12-17-8-4-2-5-9-17)22(32-13-18-10-6-3-7-11-18)25(33-19)30-16-29-20-23(26)27-15-28-24(20)30/h2-11,15-16,19,21-22,25H,12-14H2,1H3,(H2,26,27,28)/t19-,21+,22+,25-/m1/s1

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Potential Energy
Epot(MMFF94)=137.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.589 g/mol  logS: -6.38326  SlogP: 4.468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162237  Sterimol/B1: 2.22911  Sterimol/B2: 2.42602  Sterimol/B3: 6.00864
  Sterimol/B4: 10.9859  Sterimol/L: 16.3745 
 
 Surface and Volume Properties
  Accessible surface: 730.022  Positive charged surface: 473.335  Negative charged surface: 256.687  Volume: 449.875
  Hydrophobic surface: 539.118  Hydrophilic surface: 190.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.