MMsINC Database Search


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MMsINC code: MMs02351370

Type: Neutral
Formula: C₂₁H₂₀O₅S

SMILES:

S1(=O)(=O)C\C(=C/c2ccc(OC)cc2)\C(=O)/C(/C1)=C/c1ccc(OC)cc1

InChI:

InChI=1/C21H20O5S/c1-25-19-7-3-15(4-8-19)11-17-13-27(23,24)14-18(21(17)22)12-16-5-9-20(26-2)10-6-16/h3-12H,13-14H2,1-2H3/b17-11-,18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.605 kcal/mol

Physical Properties
Molecular Weight: 384.452 g/mol	logS: -4.84928	SlogP: 3.1683	Reactive groups: 1

Topological Properties
Globularity: 0.0385999	Sterimol/B1: 3.40106	Sterimol/B2: 4.15688	Sterimol/B3: 4.96518
Sterimol/B4: 7.27456	Sterimol/L: 17.6198

Surface and Volume Properties
Accessible surface: 621.462	Positive charged surface: 384.728	Negative charged surface: 236.734	Volume: 349.5
Hydrophobic surface: 502.77	Hydrophilic surface: 118.692

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.