MMsINC Database Search


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MMsINC code: MMs02869036

Type: Neutral
Formula: C₁₇H₁₄O₅S

SMILES:

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

InChI:

InChI=1/C17H14O5S/c1-21-15-6-8-17(9-7-15)23(19,20)22-16-5-3-12-2-4-14(18)10-13(12)11-16/h2-11,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0969 kcal/mol

Physical Properties
Molecular Weight: 330.36 g/mol	logS: -5.04852	SlogP: 3.3217	Reactive groups: 0

Topological Properties
Globularity: 0.091749	Sterimol/B1: 2.53358	Sterimol/B2: 2.70605	Sterimol/B3: 3.68939
Sterimol/B4: 8.79773	Sterimol/L: 12.6884

Surface and Volume Properties
Accessible surface: 518.963	Positive charged surface: 288.998	Negative charged surface: 222.563	Volume: 288.5
Hydrophobic surface: 386.12	Hydrophilic surface: 132.843

Pharmacophoric Properties
Hydrogen bond donors: 1	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.