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NCID-ZINC01677422

 MMsINC code: MMs02312423
Type: Ionized
Formula: C9H20NO2S+
SMILES:   S(CCC([NH+](C)C)C(OCC)=O)C
InChI:   InChI=1/C9H19NO2S/c1-5-12-9(11)8(10(2)3)6-7-13-4/h8H,5-7H2,1-4H3/p+1/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.33 g/mol  logS: -1.39307  SlogP: -0.1843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144497  Sterimol/B1: 2.92841  Sterimol/B2: 3.81923  Sterimol/B3: 4.32509
  Sterimol/B4: 6.49082  Sterimol/L: 11.893 
 
 Surface and Volume Properties
  Accessible surface: 455.752  Positive charged surface: 341.805  Negative charged surface: 113.947  Volume: 218.875
  Hydrophobic surface: 323.807  Hydrophilic surface: 131.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02312422
NCID-ZINC01677422