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MAYBRIDGE-ZINC04200655

 MMsINC code: MMs02162502
Type: Neutral
Formula: C7H13NO2S
SMILES:   S1CC(NCC1)C(OCC)=O
InChI:   InChI=1/C7H13NO2S/c1-2-10-7(9)6-5-11-4-3-8-6/h6,8H,2-5H2,1H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.252 g/mol  logS: -1.23358  SlogP: 0.2545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710518  Sterimol/B1: 2.51423  Sterimol/B2: 3.45702  Sterimol/B3: 3.56188
  Sterimol/B4: 3.80677  Sterimol/L: 12.7648 
 
 Surface and Volume Properties
  Accessible surface: 378.116  Positive charged surface: 277.644  Negative charged surface: 100.472  Volume: 167.125
  Hydrophobic surface: 254.425  Hydrophilic surface: 123.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.