MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02375475

Type: Neutral
Formula: C₁₈H₁₄O₃S

SMILES:

S(Oc1ccc(cc1)-c1ccccc1)(=O)(=O)c1ccccc1

InChI:

InChI=1/C18H14O3S/c19-22(20,18-9-5-2-6-10-18)21-17-13-11-16(12-14-17)15-7-3-1-4-8-15/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1774 kcal/mol

Physical Properties
Molecular Weight: 310.373 g/mol	logS: -5.90859	SlogP: 4.1213	Reactive groups: 0

Topological Properties
Globularity: 0.046068	Sterimol/B1: 3.04696	Sterimol/B2: 3.36609	Sterimol/B3: 3.66271
Sterimol/B4: 6.06819	Sterimol/L: 15.49

Surface and Volume Properties
Accessible surface: 521.323	Positive charged surface: 232.398	Negative charged surface: 278.392	Volume: 284
Hydrophobic surface: 450.073	Hydrophilic surface: 71.25

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.