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PUBCHEM-ZINC05955111

 MMsINC code: MMs03458895
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-/m0/s1

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Potential Energy
Epot(MMFF94)=52.835 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: 0.180589  Sterimol/B1: 3.16469  Sterimol/B2: 3.65586  Sterimol/B3: 3.69103
  Sterimol/B4: 4.29708  Sterimol/L: 11.171 
 
 Surface and Volume Properties
  Accessible surface: 379.76  Positive charged surface: 286.475  Negative charged surface: 93.2855  Volume: 185.25
  Hydrophobic surface: 221.689  Hydrophilic surface: 158.071
 
 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.