MMsINC Database Search


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MMsINC code: MMs02267601

Type: Neutral
Formula: C₂₂H₃₀OS

SMILES:

S(C)c1ccc(cc1)Cc1cc(cc(C(C)(C)C)c1O)C(C)(C)C

InChI:

InChI=1/C22H30OS/c1-21(2,3)17-13-16(20(23)19(14-17)22(4,5)6)12-15-8-10-18(24-7)11-9-15/h8-11,13-14,23H,12H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.17 kcal/mol

Physical Properties
Molecular Weight: 342.547 g/mol	logS: -7.57297	SlogP: 6.29987	Reactive groups: 0

Topological Properties
Globularity: 0.15883	Sterimol/B1: 2.25873	Sterimol/B2: 4.00964	Sterimol/B3: 4.2102
Sterimol/B4: 9.53627	Sterimol/L: 15.6122

Surface and Volume Properties
Accessible surface: 620.116	Positive charged surface: 386.473	Negative charged surface: 233.643	Volume: 365.625
Hydrophobic surface: 459.703	Hydrophilic surface: 160.413

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

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Ions/Tautomers related molecules: no related molecules available.