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IBS-ZINC02169499

 MMsINC code: MMs01797783
Type: Neutral
Formula: C6H8N2O3S
SMILES:   S=C1NC(CC(O)=O)C(=O)N1C
InChI:   InChI=1/C6H8N2O3S/c1-8-5(11)3(2-4(9)10)7-6(8)12/h3H,2H2,1H3,(H,7,12)(H,9,10)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=-2.67745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.207 g/mol  logS: -1.14721  SlogP: -0.8238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795896  Sterimol/B1: 2.59744  Sterimol/B2: 3.38942  Sterimol/B3: 3.5374
  Sterimol/B4: 5.26496  Sterimol/L: 11.3121 
 
 Surface and Volume Properties
  Accessible surface: 356.24  Positive charged surface: 206.182  Negative charged surface: 150.058  Volume: 154
  Hydrophobic surface: 128.052  Hydrophilic surface: 228.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01797784
IBS-ZINC02169499