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NCID-ZINC04705574

 MMsINC code: MMs02394229
Type: Neutral
Formula: C5H6N2O3S
SMILES:   S=C1NC(CC(=O)N1)C(O)=O
InChI:   InChI=1/C5H6N2O3S/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=-10.9815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.18 g/mol  logS: -1.2532  SlogP: -1.166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.334464  Sterimol/B1: 2.47383  Sterimol/B2: 3.15087  Sterimol/B3: 4.09788
  Sterimol/B4: 5.2686  Sterimol/L: 9.91408 
 
 Surface and Volume Properties
  Accessible surface: 319.552  Positive charged surface: 155.443  Negative charged surface: 164.109  Volume: 135.375
  Hydrophobic surface: 62.1624  Hydrophilic surface: 257.3896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02394230
NCID-ZINC04705574