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PUBCHEM-ZINC06200566

 MMsINC code: MMs03607996
Type: Ionized
Formula: C6H14NO3S+
SMILES:   S(C)C1C([NH3+])C(O)C(O)C1O
InChI:   InChI=1/C6H13NO3S/c1-11-6-2(7)3(8)4(9)5(6)10/h2-6,8-10H,7H2,1H3/p+1/t2-,3-,4-,5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.248 g/mol  logS: 0.20939  SlogP: -2.5752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175674  Sterimol/B1: 2.92893  Sterimol/B2: 3.12302  Sterimol/B3: 3.76444
  Sterimol/B4: 4.44304  Sterimol/L: 10.3618 
 
 Surface and Volume Properties
  Accessible surface: 347.494  Positive charged surface: 247.902  Negative charged surface: 99.5925  Volume: 163
  Hydrophobic surface: 147.227  Hydrophilic surface: 200.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs03607995
PUBCHEM-ZINC06200566