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CHEMDIV-ZINC00203088

 MMsINC code: MMs00838874
Type: Neutral
Formula: C8H9N5O2S
SMILES:   S(C(C(O)=O)C)c1[nH]c2ncnc(N)c2n1
InChI:   InChI=1/C8H9N5O2S/c1-3(7(14)15)16-8-12-4-5(9)10-2-11-6(4)13-8/h2-3H,1H3,(H,14,15)(H3,9,10,11,12,13)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=26.7299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.259 g/mol  logS: -3.45027  SlogP: 0.5003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452904  Sterimol/B1: 2.35019  Sterimol/B2: 3.68042  Sterimol/B3: 3.78207
  Sterimol/B4: 5.04283  Sterimol/L: 13.9091 
 
 Surface and Volume Properties
  Accessible surface: 416.201  Positive charged surface: 274.96  Negative charged surface: 141.241  Volume: 197.875
  Hydrophobic surface: 93.2594  Hydrophilic surface: 322.9416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs00838875
CHEMDIV-ZINC00203088