MMsINC Database Search


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MMsINC code: MMs02883264

Type: Neutral
Formula: C₂₁H₂₈O₃S

SMILES:

S(Oc1cc(cc(c1)C(C)(C)C)C(C)(C)C)(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C21H28O3S/c1-15-8-10-19(11-9-15)25(22,23)24-18-13-16(20(2,3)4)12-17(14-18)21(5,6)7/h8-14H,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.904 kcal/mol

Physical Properties
Molecular Weight: 360.518 g/mol	logS: -7.99529	SlogP: 5.35772	Reactive groups: 0

Topological Properties
Globularity: 0.122793	Sterimol/B1: 2.91267	Sterimol/B2: 4.74774	Sterimol/B3: 5.50567
Sterimol/B4: 6.40264	Sterimol/L: 15.2627

Surface and Volume Properties
Accessible surface: 591.797	Positive charged surface: 346.354	Negative charged surface: 245.443	Volume: 359.625
Hydrophobic surface: 426.287	Hydrophilic surface: 165.51

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.