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ASINEX-ZINC03163111

 MMsINC code: MMs00287499
Type: Neutral
Formula: C6H13NO3S
SMILES:   S1(=O)(=O)CC(NCCO)CC1
InChI:   InChI=1/C6H13NO3S/c8-3-2-7-6-1-4-11(9,10)5-6/h6-8H,1-5H2/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.24 g/mol  logS: 0.38328  SlogP: -1.2446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108447  Sterimol/B1: 2.35615  Sterimol/B2: 2.86254  Sterimol/B3: 3.16717
  Sterimol/B4: 4.84209  Sterimol/L: 11.2755 
 
 Surface and Volume Properties
  Accessible surface: 367.083  Positive charged surface: 246.808  Negative charged surface: 120.274  Volume: 158.875
  Hydrophobic surface: 223.238  Hydrophilic surface: 143.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00287500
ASINEX-ZINC03163111