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ENAMINE-ZINC05444890

 MMsINC code: MMs01613785
Type: Neutral
Formula: C15H30N2PS+
SMILES:   S([P+](N(C)C)(N(C)C)C12CC3CC(C1)CC(C2)C3)C
InChI:   InChI=1/C15H30N2PS/c1-16(2)18(19-5,17(3)4)15-9-12-6-13(10-15)8-14(7-12)11-15/h12-14H,6-11H2,1-5H3/q+1/t12-,13+,14-,15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.459 g/mol  logS: -2.59738  SlogP: 4.204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.371004  Sterimol/B1: 2.55471  Sterimol/B2: 3.0699  Sterimol/B3: 5.15119
  Sterimol/B4: 6.88862  Sterimol/L: 11.3133 
 
 Surface and Volume Properties
  Accessible surface: 477.886  Positive charged surface: 397.348  Negative charged surface: 80.5382  Volume: 301.125
  Hydrophobic surface: 451.065  Hydrophilic surface: 26.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.