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PUBCHEM-ZINC01456651

 MMsINC code: MMs02807727
Type: Ionized
Formula: C6H9N2O2S-
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)/p-1/t3-,4+/m0/s1

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Potential Energy
Epot(MMFF94)=-0.222163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.216 g/mol  logS: -1.75508  SlogP: -1.6388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219805  Sterimol/B1: 2.40711  Sterimol/B2: 2.76388  Sterimol/B3: 3.95432
  Sterimol/B4: 6.77103  Sterimol/L: 9.7081 
 
 Surface and Volume Properties
  Accessible surface: 337.194  Positive charged surface: 173.732  Negative charged surface: 163.462  Volume: 149.625
  Hydrophobic surface: 115.689  Hydrophilic surface: 221.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02807726
PUBCHEM-ZINC01456651