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PUBCHEM-ZINC06068435

 MMsINC code: MMs03521324
Type: Ionized
Formula: C6H14NO4S+
SMILES:   S(=O)(C)C1C([NH3+])C(O)C(O)C1O
InChI:   InChI=1/C6H13NO4S/c1-12(11)6-2(7)3(8)4(9)5(6)10/h2-6,8-10H,7H2,1H3/p+1/t2-,3+,4+,5+,6+,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.247 g/mol  logS: 0.94062  SlogP: -3.5597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198328  Sterimol/B1: 2.85052  Sterimol/B2: 3.1976  Sterimol/B3: 3.39815
  Sterimol/B4: 5.50335  Sterimol/L: 9.77125 
 
 Surface and Volume Properties
  Accessible surface: 350.112  Positive charged surface: 268.017  Negative charged surface: 82.0951  Volume: 165.25
  Hydrophobic surface: 168.504  Hydrophilic surface: 181.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs03521323
PUBCHEM-ZINC06068435