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PUBCHEM-ZINC04773596

 MMsINC code: MMs03169036
Type: Neutral
Formula: C17H20N6O4S
SMILES:   S(=O)(=O)(N1CC(O)C(O)C1Cn1c2ncnc(N)c2nc1)c1ccc(cc1)C
InChI:   InChI=1/C17H20N6O4S/c1-10-2-4-11(5-3-10)28(26,27)23-7-13(24)15(25)12(23)6-22-9-21-14-16(18)19-8-20-17(14)22/h2-5,8-9,12-13,15,24-25H,6-7H2,1H3,(H2,18,19,20)/t12-,13+,15+/m0/s1

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Potential Energy
Epot(MMFF94)=89.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.451 g/mol  logS: -3.32367  SlogP: -0.22178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157426  Sterimol/B1: 2.129  Sterimol/B2: 2.92414  Sterimol/B3: 6.02329
  Sterimol/B4: 8.98022  Sterimol/L: 15.9056 
 
 Surface and Volume Properties
  Accessible surface: 606.077  Positive charged surface: 417.253  Negative charged surface: 188.825  Volume: 346.625
  Hydrophobic surface: 328.901  Hydrophilic surface: 277.176
 
 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.