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NCID-ZINC01564733

 MMsINC code: MMs02226368
Type: Neutral
Formula: C8H8N2O3S2
SMILES:   S=C1NC(=O)C(C)=C(N1)CC(=S)C(O)=O
InChI:   InChI=1/C8H8N2O3S2/c1-3-4(2-5(14)7(12)13)9-8(15)10-6(3)11/h2H2,1H3,(H,12,13)(H2,9,10,11,15)

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Potential Energy
Epot(MMFF94)=26.0849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.295 g/mol  logS: -3.42615  SlogP: 0.1093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108091  Sterimol/B1: 2.11537  Sterimol/B2: 3.05384  Sterimol/B3: 4.15592
  Sterimol/B4: 7.68243  Sterimol/L: 11.839 
 
 Surface and Volume Properties
  Accessible surface: 407.348  Positive charged surface: 180.478  Negative charged surface: 226.87  Volume: 195.25
  Hydrophobic surface: 94.2251  Hydrophilic surface: 313.1229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02226369
NCID-ZINC01564733