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PUBCHEM-ZINC06292999

 MMsINC code: MMs03660468
Type: Neutral
Formula: C7H10N2O2S
SMILES:   S1CC(N=C1C(=N)CC)C(O)=O
InChI:   InChI=1/C7H10N2O2S/c1-2-4(8)6-9-5(3-12-6)7(10)11/h5,8H,2-3H2,1H3,(H,10,11)/b8-4-/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=64.8876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.235 g/mol  logS: -1.95042  SlogP: 1.01467  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0626938  Sterimol/B1: 2.81468  Sterimol/B2: 2.90699  Sterimol/B3: 3.10877
  Sterimol/B4: 4.84588  Sterimol/L: 11.6644 
 
 Surface and Volume Properties
  Accessible surface: 373.345  Positive charged surface: 234.702  Negative charged surface: 138.643  Volume: 167
  Hydrophobic surface: 161.509  Hydrophilic surface: 211.836
 
 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


MMs03660469
PUBCHEM-ZINC06292999