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ASINEX-ZINC04136199

 MMsINC code: MMs00309796
Type: Ionized
Formula: C7H15NO4S
SMILES:   S1(=O)(=O)CC([NH2+]CCCO)C([O-])C1
InChI:   InChI=1/C7H14NO4S/c9-3-1-2-8-6-4-13(11,12)5-7(6)10/h6-9H,1-5H2/q-1/p+1/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.48611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.266 g/mol  logS: 0.53869  SlogP: -2.4717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945997  Sterimol/B1: 2.40231  Sterimol/B2: 3.35689  Sterimol/B3: 3.42757
  Sterimol/B4: 4.66161  Sterimol/L: 13.1498 
 
 Surface and Volume Properties
  Accessible surface: 396.91  Positive charged surface: 251.87  Negative charged surface: 145.04  Volume: 180.875
  Hydrophobic surface: 225.364  Hydrophilic surface: 171.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 1
  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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Parent related molecule:


MMs00309795
ASINEX-ZINC04136199