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NCID-ZINC01765054

 MMsINC code: MMs02369307
Type: Neutral
Formula: C12H15PS
SMILES:   S=P1(CC(C)=C(C1)C)c1ccccc1
InChI:   InChI=1/C12H15PS/c1-10-8-13(14,9-11(10)2)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.292 g/mol  logS: -2.86796  SlogP: 3.1414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894798  Sterimol/B1: 2.41699  Sterimol/B2: 2.58404  Sterimol/B3: 5.07733
  Sterimol/B4: 5.86251  Sterimol/L: 12.6171 
 
 Surface and Volume Properties
  Accessible surface: 435.877  Positive charged surface: 238.249  Negative charged surface: 197.628  Volume: 224.375
  Hydrophobic surface: 372.239  Hydrophilic surface: 63.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.