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PUBCHEM-ZINC04952631

 MMsINC code: MMs03185851
Type: Neutral
Formula: C7H15NO3S
SMILES:   S1(=O)(=O)CC(NC(C)C)C(O)C1
InChI:   InChI=1/C7H15NO3S/c1-5(2)8-6-3-12(10,11)4-7(6)9/h5-9H,3-4H2,1-2H3/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=20.2673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.267 g/mol  logS: -0.06937  SlogP: -0.8577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191085  Sterimol/B1: 2.35352  Sterimol/B2: 2.64381  Sterimol/B3: 4.43284
  Sterimol/B4: 4.46461  Sterimol/L: 10.6565 
 
 Surface and Volume Properties
  Accessible surface: 379.418  Positive charged surface: 236.617  Negative charged surface: 142.8  Volume: 174.875
  Hydrophobic surface: 211.07  Hydrophilic surface: 168.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03185852
PUBCHEM-ZINC04952631