MMsINC Database Search


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MMsINC code: MMs02138640

Type: Neutral
Formula: C₁₈H₂₂O₂S

SMILES:

S(=O)(=O)(c1c(C)c(C)c(C)c(C)c1C)c1ccc(cc1)C

InChI:

InChI=1/C18H22O2S/c1-11-7-9-17(10-8-11)21(19,20)18-15(5)13(3)12(2)14(4)16(18)6/h7-10H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.129 kcal/mol

Physical Properties
Molecular Weight: 302.438 g/mol	logS: -5.56605	SlogP: 4.36992	Reactive groups: 0

Topological Properties
Globularity: 0.158998	Sterimol/B1: 2.3083	Sterimol/B2: 4.7874	Sterimol/B3: 4.95826
Sterimol/B4: 6.3786	Sterimol/L: 14.3171

Surface and Volume Properties
Accessible surface: 516.392	Positive charged surface: 279.811	Negative charged surface: 236.581	Volume: 300.125
Hydrophobic surface: 471.527	Hydrophilic surface: 44.865

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.