MMsINC Database Search


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MMsINC code: MMs02668115

Type: Neutral
Formula: C₁₈H₂₂O₂S

SMILES:

S(=O)(=O)(c1cc(ccc1C)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H22O2S/c1-13-6-7-14(2)17(12-13)21(19,20)16-10-8-15(9-11-16)18(3,4)5/h6-12H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9479 kcal/mol

Physical Properties
Molecular Weight: 302.438 g/mol	logS: -6.0034	SlogP: 4.43374	Reactive groups: 0

Topological Properties
Globularity: 0.118884	Sterimol/B1: 2.40185	Sterimol/B2: 3.36562	Sterimol/B3: 5.12815
Sterimol/B4: 6.59324	Sterimol/L: 15.242

Surface and Volume Properties
Accessible surface: 534.564	Positive charged surface: 301.976	Negative charged surface: 232.588	Volume: 301.375
Hydrophobic surface: 429.758	Hydrophilic surface: 104.806

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.