MMsINC Database Search


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MMsINC code: MMs00280386

Type: Neutral
Formula: C₂₁H₂₂O₃S

SMILES:

S(Oc1cc(C)c(cc1)C(C)C)(=O)(=O)c1cc2cc(ccc2cc1)C

InChI:

InChI=1/C21H22O3S/c1-14(2)21-10-8-19(12-16(21)4)24-25(22,23)20-9-7-17-6-5-15(3)11-18(17)13-20/h5-14H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.808 kcal/mol

Physical Properties
Molecular Weight: 354.47 g/mol	logS: -7.81229	SlogP: 5.34774	Reactive groups: 0

Topological Properties
Globularity: 0.105355	Sterimol/B1: 2.07853	Sterimol/B2: 3.0539	Sterimol/B3: 5.03902
Sterimol/B4: 10.0545	Sterimol/L: 14.4517

Surface and Volume Properties
Accessible surface: 580.379	Positive charged surface: 318.799	Negative charged surface: 254.957	Volume: 341.75
Hydrophobic surface: 470.456	Hydrophilic surface: 109.923

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.