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PUBCHEM-ZINC05861486

 MMsINC code: MMs03422095
Type: Neutral
Formula: C7H18NO2PS
SMILES:   S(P(OCC)(=O)C)CCN(C)C
InChI:   InChI=1/C7H18NO2PS/c1-5-10-11(4,9)12-7-6-8(2)3/h5-7H2,1-4H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.12099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.266 g/mol  logS: -0.68572  SlogP: 1.0704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131638  Sterimol/B1: 2.06518  Sterimol/B2: 3.18846  Sterimol/B3: 4.06443
  Sterimol/B4: 7.18483  Sterimol/L: 11.5401 
 
 Surface and Volume Properties
  Accessible surface: 445.637  Positive charged surface: 335.914  Negative charged surface: 109.723  Volume: 207.5
  Hydrophobic surface: 335.655  Hydrophilic surface: 109.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03422096
PUBCHEM-ZINC05861486