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NCID-ZINC01719926

 MMsINC code: MMs02344947
Type: Neutral
Formula: C14H15OPS2
SMILES:   S(P(Sc1ccccc1)(=O)CC)c1ccccc1
InChI:   InChI=1/C14H15OPS2/c1-2-16(15,17-13-9-5-3-6-10-13)18-14-11-7-4-8-12-14/h3-12H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.379 g/mol  logS: -5.28479  SlogP: 4.7138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703824  Sterimol/B1: 2.31125  Sterimol/B2: 3.55841  Sterimol/B3: 3.8299
  Sterimol/B4: 6.47864  Sterimol/L: 14.8018 
 
 Surface and Volume Properties
  Accessible surface: 500.545  Positive charged surface: 242.089  Negative charged surface: 258.456  Volume: 275.5
  Hydrophobic surface: 396.893  Hydrophilic surface: 103.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.