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MMsINC code: MMs03507153

Type: Neutral
Formula: C₁₈H₁₄O₄S

SMILES:

S(OC(C)c1c2c3c4c(cc2)cccc4ccc3cc1)(O)(=O)=O

InChI:

InChI=1/C18H14O4S/c1-11(22-23(19,20)21)15-9-7-14-6-5-12-3-2-4-13-8-10-16(15)18(14)17(12)13/h2-11H,1H3,(H,19,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5197 kcal/mol

Physical Properties
Molecular Weight: 326.372 g/mol	logS: -7.0459	SlogP: 3.9942	Reactive groups: 0

Topological Properties
Globularity: 0.0530023	Sterimol/B1: 2.09453	Sterimol/B2: 4.37856	Sterimol/B3: 5.29374
Sterimol/B4: 5.7587	Sterimol/L: 14.8874

Surface and Volume Properties
Accessible surface: 511.282	Positive charged surface: 231.914	Negative charged surface: 249.212	Volume: 281.875
Hydrophobic surface: 364.984	Hydrophilic surface: 146.298

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03507154
PUBCHEM-ZINC06037135