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PUBCHEM-ZINC05973787

 MMsINC code: MMs03469354
Type: Neutral
Formula: C8H11N3O2S
SMILES:   S1CCNC1(Cc1[nH]cnc1)C(O)=O
InChI:   InChI=1/C8H11N3O2S/c12-7(13)8(11-1-2-14-8)3-6-4-9-5-10-6/h4-5,11H,1-3H2,(H,9,10)(H,12,13)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=51.8798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.261 g/mol  logS: -1.13651  SlogP: 0.06947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168245  Sterimol/B1: 2.26009  Sterimol/B2: 3.11092  Sterimol/B3: 3.89183
  Sterimol/B4: 6.12305  Sterimol/L: 11.5771 
 
 Surface and Volume Properties
  Accessible surface: 376.886  Positive charged surface: 285.143  Negative charged surface: 91.7433  Volume: 182.125
  Hydrophobic surface: 218.433  Hydrophilic surface: 158.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.