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PUBCHEM-ZINC06068435

 MMsINC code: MMs03521323
Type: Neutral
Formula: C6H13NO4S
SMILES:   S(=O)(C)C1C(N)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/t2-,3+,4+,5+,6+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=67.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.239 g/mol  logS: 0.91623  SlogP: -2.8429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161348  Sterimol/B1: 3.0709  Sterimol/B2: 3.19492  Sterimol/B3: 3.42883
  Sterimol/B4: 5.03371  Sterimol/L: 10.148 
 
 Surface and Volume Properties
  Accessible surface: 358.457  Positive charged surface: 259.229  Negative charged surface: 99.2286  Volume: 163.75
  Hydrophobic surface: 159.405  Hydrophilic surface: 199.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03521324
PUBCHEM-ZINC06068435