MMsINC Database Search


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MMsINC code: MMs02869043

Type: Neutral
Formula: C₁₇H₁₄O₄S

SMILES:

S(Oc1cc2cc(O)ccc2cc1)(=O)(=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4045 kcal/mol

Physical Properties
Molecular Weight: 314.361 g/mol	logS: -5.47206	SlogP: 3.62152	Reactive groups: 0

Topological Properties
Globularity: 0.0763274	Sterimol/B1: 2.83683	Sterimol/B2: 3.09552	Sterimol/B3: 3.37299
Sterimol/B4: 7.98785	Sterimol/L: 13.0407

Surface and Volume Properties
Accessible surface: 510.049	Positive charged surface: 257.968	Negative charged surface: 244.082	Volume: 277.75
Hydrophobic surface: 389.178	Hydrophilic surface: 120.871

Pharmacophoric Properties
Hydrogen bond donors: 1	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.