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PUBCHEM-ZINC05929334

 MMsINC code: MMs03448331
Type: Neutral
Formula: C11H13N5O2S
SMILES:   S(C)c1n(c2ncnc(N)c2c1C#N)CC(O)CO
InChI:   InChI=1/C11H13N5O2S/c1-19-11-7(2-12)8-9(13)14-5-15-10(8)16(11)3-6(18)4-17/h5-6,17-18H,3-4H2,1H3,(H2,13,14,15)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=36.3319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.324 g/mol  logS: -3.01936  SlogP: 0.226684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100113  Sterimol/B1: 2.3002  Sterimol/B2: 2.46427  Sterimol/B3: 4.36482
  Sterimol/B4: 8.97674  Sterimol/L: 13.322 
 
 Surface and Volume Properties
  Accessible surface: 481.777  Positive charged surface: 309.37  Negative charged surface: 166.869  Volume: 246.5
  Hydrophobic surface: 188.272  Hydrophilic surface: 293.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.