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PUBCHEM-ZINC05011066

 MMsINC code: MMs03189107
Type: Neutral
Formula: C17H20N6O3S
SMILES:   S(Cc1nc(ccc1)C)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1)N
InChI:   InChI=1/C17H20N6O3S/c1-9-3-2-4-10(20-9)7-27-16-14-15(21-17(18)22-16)23(8-19-14)13-5-11(25)12(6-24)26-13/h2-4,8,11-13,24-25H,5-7H2,1H3,(H2,18,21,22)/t11-,12+,13-/m1/s1

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Potential Energy
Epot(MMFF94)=56.3904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.452 g/mol  logS: -3.9662  SlogP: 1.40682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516964  Sterimol/B1: 2.18904  Sterimol/B2: 3.08312  Sterimol/B3: 5.86915
  Sterimol/B4: 7.33493  Sterimol/L: 19.2211 
 
 Surface and Volume Properties
  Accessible surface: 667.019  Positive charged surface: 471.298  Negative charged surface: 195.721  Volume: 348.625
  Hydrophobic surface: 391.049  Hydrophilic surface: 275.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.