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PUBCHEM-ZINC05829567

MMsINC code: MMs03404651

Type: Neutral
Formula: C3H6NO2S-
SMILES:   SCC([NH-])C(O)=O
InChI:   InChI=1/C3H6NO2S/c4-2(1-7)3(5)6/h2,4,7H,1H2,(H,5,6)/q-1/t2-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=41.6856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.152 g/mol  logS: -0.29059  SlogP: -0.3477  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.150316  Sterimol/B1: 2.5255  Sterimol/B2: 2.55339  Sterimol/B3: 3.31165
  Sterimol/B4: 4.28359  Sterimol/L: 9.06223 
 
 Surface and Volume Properties
  Accessible surface: 276.069  Positive charged surface: 150.136  Negative charged surface: 125.933  Volume: 100.25
  Hydrophobic surface: 85.4111  Hydrophilic surface: 190.6579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 1  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


MMs03404652
PUBCHEM-ZINC05829567