MMsINC Database Search


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MMsINC code: MMs02869094

Type: Neutral
Formula: C₂₀H₂₀O₄S

SMILES:

S(Oc1cc2cc(O)ccc2cc1)(=O)(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H20O4S/c1-20(2,3)16-6-10-19(11-7-16)25(22,23)24-18-9-5-14-4-8-17(21)12-15(14)13-18/h4-13,21H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.19 kcal/mol

Physical Properties
Molecular Weight: 356.442 g/mol	logS: -7.01772	SlogP: 4.6106	Reactive groups: 0

Topological Properties
Globularity: 0.0848806	Sterimol/B1: 3.04938	Sterimol/B2: 4.01592	Sterimol/B3: 5.71352
Sterimol/B4: 6.52112	Sterimol/L: 14.6693

Surface and Volume Properties
Accessible surface: 568.754	Positive charged surface: 303.763	Negative charged surface: 258.319	Volume: 329.625
Hydrophobic surface: 391.554	Hydrophilic surface: 177.2

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.