MMsINC Database Search


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MMsINC code: MMs02869078

Type: Neutral
Formula: C₂₀H₂₀O₃S

SMILES:

S(Oc1c2c(ccc1)cccc2)(=O)(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H20O3S/c1-20(2,3)16-11-13-17(14-12-16)24(21,22)23-19-10-6-8-15-7-4-5-9-18(15)19/h4-14H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.873 kcal/mol

Physical Properties
Molecular Weight: 340.443 g/mol	logS: -7.37967	SlogP: 4.905	Reactive groups: 0

Topological Properties
Globularity: 0.124989	Sterimol/B1: 3.20537	Sterimol/B2: 4.18103	Sterimol/B3: 5.17503
Sterimol/B4: 5.84551	Sterimol/L: 14.3975

Surface and Volume Properties
Accessible surface: 522.179	Positive charged surface: 275.24	Negative charged surface: 241.664	Volume: 320.125
Hydrophobic surface: 398.984	Hydrophilic surface: 123.195

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.