MMsINC Database Search


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MMsINC code: MMs02670062

Type: Neutral
Formula: C₁₆H₁₈O₃S

SMILES:

S(=O)(=O)(CC(=O)C(C)(C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C16H18O3S/c1-16(2,3)15(17)11-20(18,19)14-9-8-12-6-4-5-7-13(12)10-14/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9522 kcal/mol

Physical Properties
Molecular Weight: 290.383 g/mol	logS: -4.34747	SlogP: 3.2287	Reactive groups: 1

Topological Properties
Globularity: 0.0787405	Sterimol/B1: 3.88153	Sterimol/B2: 3.89313	Sterimol/B3: 4.02905
Sterimol/B4: 4.48213	Sterimol/L: 15.9133

Surface and Volume Properties
Accessible surface: 517.062	Positive charged surface: 270.705	Negative charged surface: 234.317	Volume: 275.125
Hydrophobic surface: 388.904	Hydrophilic surface: 128.158

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.