MMsINC Database Search


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MMsINC code: MMs00011003

Type: Neutral
Formula: C₂₂H₃₀O₂S

SMILES:

S(c1cc(C(C)(C)C)c(O)c(c1)C)c1cc(C(C)(C)C)c(O)c(c1)C

InChI:

InChI=1/C22H30O2S/c1-13-9-15(11-17(19(13)23)21(3,4)5)25-16-10-14(2)20(24)18(12-16)22(6,7)8/h9-12,23-24H,1-8H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.61 kcal/mol

Physical Properties
Molecular Weight: 358.546 g/mol	logS: -7.23944	SlogP: 6.46084	Reactive groups: 0

Topological Properties
Globularity: 0.13028	Sterimol/B1: 2.12242	Sterimol/B2: 5.29757	Sterimol/B3: 5.49431
Sterimol/B4: 7.27978	Sterimol/L: 15.8629

Surface and Volume Properties
Accessible surface: 628.375	Positive charged surface: 403.792	Negative charged surface: 224.582	Volume: 374.625
Hydrophobic surface: 446.78	Hydrophilic surface: 181.595

Pharmacophoric Properties
Hydrogen bond donors: 2	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.