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PUBCHEM-ZINC05011748

 MMsINC code: MMs03189259
Type: Neutral
Formula: C18H20N6O4S
SMILES:   S(CC1OC(n2nnc3c2ncnc3N)C2OC(OC12)c1cc(OC)ccc1)C
InChI:   InChI=1/C18H20N6O4S/c1-25-10-5-3-4-9(6-10)18-27-13-11(7-29-2)26-17(14(13)28-18)24-16-12(22-23-24)15(19)20-8-21-16/h3-6,8,11,13-14,17-18H,7H2,1-2H3,(H2,19,20,21)/t11-,13+,14+,17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=117.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.462 g/mol  logS: -4.04739  SlogP: 1.7463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188093  Sterimol/B1: 2.52622  Sterimol/B2: 4.26393  Sterimol/B3: 4.4593
  Sterimol/B4: 10.7348  Sterimol/L: 15.7288 
 
 Surface and Volume Properties
  Accessible surface: 652.885  Positive charged surface: 465.611  Negative charged surface: 187.274  Volume: 361.75
  Hydrophobic surface: 419.868  Hydrophilic surface: 233.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.