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ALFAAESAR-ZINC02169125

 MMsINC code: MMs00022778
Type: Neutral
Formula: C8H10N2O3S
SMILES:   S1C2N(C(=O)C2N)C(C(O)=O)=C(C1)C
InChI:   InChI=1/C8H10N2O3S/c1-3-2-14-7-4(9)6(11)10(7)5(3)8(12)13/h4,7H,2,9H2,1H3,(H,12,13)/t4-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.245 g/mol  logS: -1.10293  SlogP: -0.4126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656952  Sterimol/B1: 2.87813  Sterimol/B2: 2.88931  Sterimol/B3: 3.96653
  Sterimol/B4: 4.97546  Sterimol/L: 10.879 
 
 Surface and Volume Properties
  Accessible surface: 373.282  Positive charged surface: 205.166  Negative charged surface: 134.163  Volume: 178.5
  Hydrophobic surface: 135.96  Hydrophilic surface: 237.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00022779
ALFAAESAR-ZINC02169125