MMsINC Database Search


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MMsINC code: MMs02287438

Type: Neutral
Formula: C₁₉H₁₈O₅S

SMILES:

S(O)(=O)(=O)c1cc(cc2c1OC(=CC2=O)c1ccccc1)C(C)(C)C

InChI:

InChI=1/C19H18O5S/c1-19(2,3)13-9-14-15(20)11-16(12-7-5-4-6-8-12)24-18(14)17(10-13)25(21,22)23/h4-11H,1-3H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.21 kcal/mol

Physical Properties
Molecular Weight: 358.414 g/mol	logS: -6.61814	SlogP: 3.2813	Reactive groups: 1

Topological Properties
Globularity: 0.0365761	Sterimol/B1: 2.40196	Sterimol/B2: 4.83814	Sterimol/B3: 5.24645
Sterimol/B4: 5.54466	Sterimol/L: 16.3247

Surface and Volume Properties
Accessible surface: 568.726	Positive charged surface: 292.342	Negative charged surface: 276.384	Volume: 320.875
Hydrophobic surface: 372.243	Hydrophilic surface: 196.483

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02287439
NCID-ZINC01646822