MMsINC Database Search


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MMsINC code: MMs02996997

Type: Neutral
Formula: C₂₁H₁₈O₄S

SMILES:

S(Oc1ccc(OCc2ccccc2)cc1)(=O)(=O)\C=C\c1ccccc1

InChI:

InChI=1/C21H18O4S/c22-26(23,16-15-18-7-3-1-4-8-18)25-21-13-11-20(12-14-21)24-17-19-9-5-2-6-10-19/h1-16H,17H2/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.334 kcal/mol

Physical Properties
Molecular Weight: 366.437 g/mol	logS: -5.5171	SlogP: 4.9115	Reactive groups: 0

Topological Properties
Globularity: 0.0342698	Sterimol/B1: 3.3506	Sterimol/B2: 3.84894	Sterimol/B3: 4.20007
Sterimol/B4: 7.33885	Sterimol/L: 19.1324

Surface and Volume Properties
Accessible surface: 643.791	Positive charged surface: 314.855	Negative charged surface: 328.936	Volume: 342.875
Hydrophobic surface: 557.745	Hydrophilic surface: 86.046

Pharmacophoric Properties
Hydrogen bond donors: 0	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.