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NANOSIN-ZINC03894814

 MMsINC code: MMs02203086
Type: Neutral
Formula: C8H20NO2PS
SMILES:   S=P(OCC)(OCC)NCCCC
InChI:   InChI=1/C8H20NO2PS/c1-4-7-8-9-12(13,10-5-2)11-6-3/h4-8H2,1-3H3,(H,9,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-15.1176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.293 g/mol  logS: -2.26057  SlogP: 2.6736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588845  Sterimol/B1: 3.00273  Sterimol/B2: 3.2594  Sterimol/B3: 4.13291
  Sterimol/B4: 7.07722  Sterimol/L: 14.5469 
 
 Surface and Volume Properties
  Accessible surface: 479.574  Positive charged surface: 329.839  Negative charged surface: 149.734  Volume: 221.5
  Hydrophobic surface: 321.411  Hydrophilic surface: 158.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.