MMsINC Database Search


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MMsINC code: MMs02225539

Type: Neutral
Formula: C₁₇H₁₄O₄S

SMILES:

S(=O)(=O)(\C=C\1/COc2c(cccc2)C/1=O)c1ccc(cc1)C

InChI:

InChI=1/C17H14O4S/c1-12-6-8-14(9-7-12)22(19,20)11-13-10-21-16-5-3-2-4-15(16)17(13)18/h2-9,11H,10H2,1H3/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2229 kcal/mol

Physical Properties
Molecular Weight: 314.361 g/mol	logS: -4.58012	SlogP: 2.92792	Reactive groups: 1

Topological Properties
Globularity: 0.103995	Sterimol/B1: 2.43591	Sterimol/B2: 2.65904	Sterimol/B3: 4.53936
Sterimol/B4: 7.54347	Sterimol/L: 14.9365

Surface and Volume Properties
Accessible surface: 524.368	Positive charged surface: 265.892	Negative charged surface: 258.476	Volume: 281.125
Hydrophobic surface: 418.051	Hydrophilic surface: 106.317

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.