MMsINC Database Search


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MMsINC code: MMs02249348

Type: Neutral
Formula: C₂₂H₃₁O₂PS₂

SMILES:

SP(=S)(Oc1ccccc1C(CC)(C)C)Oc1ccccc1C(CC)(C)C

InChI:

InChI=1/C22H31O2PS2/c1-7-21(3,4)17-13-9-11-15-19(17)23-25(26,27)24-20-16-12-10-14-18(20)22(5,6)8-2/h9-16H,7-8H2,1-6H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.628 kcal/mol

Physical Properties
Molecular Weight: 422.594 g/mol	logS: -9.8119	SlogP: 7.6739	Reactive groups: 0

Topological Properties
Globularity: 0.0952268	Sterimol/B1: 2.14516	Sterimol/B2: 3.04855	Sterimol/B3: 4.58332
Sterimol/B4: 8.4991	Sterimol/L: 15.0189

Surface and Volume Properties
Accessible surface: 646.63	Positive charged surface: 363.24	Negative charged surface: 283.39	Volume: 409.375
Hydrophobic surface: 478.719	Hydrophilic surface: 167.911

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.