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NCID-ZINC01737025

 MMsINC code: MMs02358178
Type: Neutral
Formula: C6H13NO2S
SMILES:   S(=O)(=O)(CCN(C)C)C=C
InChI:   InChI=1/C6H13NO2S/c1-4-10(8,9)6-5-7(2)3/h4H,1,5-6H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.241 g/mol  logS: 0.13742  SlogP: 0.1063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814958  Sterimol/B1: 2.09173  Sterimol/B2: 2.6621  Sterimol/B3: 3.98338
  Sterimol/B4: 4.97361  Sterimol/L: 12.0055 
 
 Surface and Volume Properties
  Accessible surface: 361.099  Positive charged surface: 248.884  Negative charged surface: 112.216  Volume: 157.875
  Hydrophobic surface: 260.217  Hydrophilic surface: 100.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02358179
NCID-ZINC01737025