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PUBCHEM-ZINC02033238

 MMsINC code: MMs02859804
Type: Neutral
Formula: C7H15NO2S
SMILES:   S(CCC(N)(C(O)=O)C)CC
InChI:   InChI=1/C7H15NO2S/c1-3-11-5-4-7(2,8)6(9)10/h3-5,8H2,1-2H3,(H,9,10)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.268 g/mol  logS: -1.12581  SlogP: 0.9316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926469  Sterimol/B1: 2.92088  Sterimol/B2: 3.0757  Sterimol/B3: 3.6402
  Sterimol/B4: 3.81244  Sterimol/L: 13.4005 
 
 Surface and Volume Properties
  Accessible surface: 390.995  Positive charged surface: 267.137  Negative charged surface: 123.857  Volume: 174
  Hydrophobic surface: 189.602  Hydrophilic surface: 201.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.