MMsINC Database Search


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MMsINC code: MMs02227704

Type: Neutral
Formula: C₁₉H₁₂O₄S₂

SMILES:

S1S\C(\C=C1c1ccc(OC)cc1)=C\1/C(=O)c2c(OC/1=O)cccc2

InChI:

InChI=1/C19H12O4S2/c1-22-12-8-6-11(7-9-12)15-10-16(25-24-15)17-18(20)13-4-2-3-5-14(13)23-19(17)21/h2-10H,1H3/b17-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.186 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -7.81166	SlogP: 4.4871	Reactive groups: 1

Topological Properties
Globularity: 0.00266966	Sterimol/B1: 2.36839	Sterimol/B2: 2.38974	Sterimol/B3: 2.65189
Sterimol/B4: 8.29833	Sterimol/L: 17.4497

Surface and Volume Properties
Accessible surface: 576.609	Positive charged surface: 298.129	Negative charged surface: 278.481	Volume: 314
Hydrophobic surface: 492.216	Hydrophilic surface: 84.393

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.