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PUBCHEM-ZINC05848072

 MMsINC code: MMs03414971
Type: Neutral
Formula: C7H18NO2PS
SMILES:   S(P(O)(=O)C)CCN(CC)CC
InChI:   InChI=1/C7H18NO2PS/c1-4-8(5-2)6-7-12-11(3,9)10/h4-7H2,1-3H3,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.80146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.266 g/mol  logS: -0.66775  SlogP: 0.8064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137847  Sterimol/B1: 2.47582  Sterimol/B2: 2.98988  Sterimol/B3: 3.72766
  Sterimol/B4: 6.21251  Sterimol/L: 12.4325 
 
 Surface and Volume Properties
  Accessible surface: 421.593  Positive charged surface: 273.108  Negative charged surface: 148.485  Volume: 202.875
  Hydrophobic surface: 243.725  Hydrophilic surface: 177.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03414972
PUBCHEM-ZINC05848072