MMsINC Database Search


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MMsINC code: MMs02308570

Type: Neutral
Formula: C₁₈H₁₀O₆S

SMILES:

S(C=1C(Oc2c(cccc2)C=1O)=O)C=1C(Oc2c(cccc2)C=1O)=O

InChI:

InChI=1/C18H10O6S/c19-13-9-5-1-3-7-11(9)23-17(21)15(13)25-16-14(20)10-6-2-4-8-12(10)24-18(16)22/h1-8,19-20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.924 kcal/mol

Physical Properties
Molecular Weight: 354.338 g/mol	logS: -6.4226	SlogP: 3.4112	Reactive groups: 0

Topological Properties
Globularity: 0.111993	Sterimol/B1: 2.97886	Sterimol/B2: 3.33247	Sterimol/B3: 4.59146
Sterimol/B4: 5.2372	Sterimol/L: 16.0456

Surface and Volume Properties
Accessible surface: 533.129	Positive charged surface: 274.778	Negative charged surface: 258.351	Volume: 292.75
Hydrophobic surface: 356.393	Hydrophilic surface: 176.736

Pharmacophoric Properties
Hydrogen bond donors: 2	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.