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PUBCHEM-ZINC01456649

 MMsINC code: MMs02807722
Type: Neutral
Formula: C6H10N2O2S
SMILES:   S=C1NC(CC(N1)C)C(O)=O
InChI:   InChI=1/C6H10N2O2S/c1-3-2-4(5(9)10)8-6(11)7-3/h3-4H,2H2,1H3,(H,9,10)(H2,7,8,11)/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=-4.62866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.224 g/mol  logS: -1.49463  SlogP: -0.3041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111655  Sterimol/B1: 2.54357  Sterimol/B2: 2.58282  Sterimol/B3: 3.24466
  Sterimol/B4: 7.04395  Sterimol/L: 10.1801 
 
 Surface and Volume Properties
  Accessible surface: 351.836  Positive charged surface: 201.894  Negative charged surface: 149.942  Volume: 152
  Hydrophobic surface: 118.668  Hydrophilic surface: 233.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02807723
PUBCHEM-ZINC01456649