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CHEMBLOCK-ZINC00056266

 MMsINC code: MMs00490895
Type: Neutral
Formula: C8H10N2O3S
SMILES:   S=C1NC(=O)C(CCC(O)=O)=C(N1)C
InChI:   InChI=1/C8H10N2O3S/c1-4-5(2-3-6(11)12)7(13)10-8(14)9-4/h2-3H2,1H3,(H,11,12)(H2,9,10,13,14)

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Potential Energy
Epot(MMFF94)=-12.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.245 g/mol  logS: -1.72344  SlogP: 0.1295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856759  Sterimol/B1: 2.13477  Sterimol/B2: 2.8726  Sterimol/B3: 3.1753
  Sterimol/B4: 6.48435  Sterimol/L: 13.5625 
 
 Surface and Volume Properties
  Accessible surface: 391.854  Positive charged surface: 198.825  Negative charged surface: 193.03  Volume: 181.625
  Hydrophobic surface: 126.052  Hydrophilic surface: 265.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00490896
CHEMBLOCK-ZINC00056266