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NCID-ZINC01676616

 MMsINC code: MMs02311764
Type: Neutral
Formula: C5H4N2O2S2
SMILES:   S=C1NC(=S)NC(=C1)C(O)=O
InChI:   InChI=1/C5H4N2O2S2/c8-4(9)2-1-3(10)7-5(11)6-2/h1H,(H,8,9)(H2,6,7,10,11)

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Potential Energy
Epot(MMFF94)=-6.3632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.231 g/mol  logS: -3.17761  SlogP: -0.24  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.01314e-07  Sterimol/B1: 2.33246  Sterimol/B2: 2.33507  Sterimol/B3: 3.44674
  Sterimol/B4: 6.44882  Sterimol/L: 10.1905 
 
 Surface and Volume Properties
  Accessible surface: 330.705  Positive charged surface: 120.924  Negative charged surface: 209.781  Volume: 143.875
  Hydrophobic surface: 34.9848  Hydrophilic surface: 295.7202
 
 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


MMs02311765
NCID-ZINC01676616