MMsINC Database Search


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MMsINC code: MMs00529602

Type: Neutral
Formula: C₁₇H₁₄O₃S

SMILES:

S(Oc1c2c(ccc1)cccc2)(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C17H14O3S/c1-13-9-11-15(12-10-13)21(18,19)20-17-8-4-6-14-5-2-3-7-16(14)17/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4499 kcal/mol

Physical Properties
Molecular Weight: 298.362 g/mol	logS: -5.83401	SlogP: 3.91592	Reactive groups: 0

Topological Properties
Globularity: 0.131896	Sterimol/B1: 2.86373	Sterimol/B2: 4.069	Sterimol/B3: 4.32702
Sterimol/B4: 6.74138	Sterimol/L: 12.9465

Surface and Volume Properties
Accessible surface: 466.247	Positive charged surface: 238.062	Negative charged surface: 222.412	Volume: 269
Hydrophobic surface: 396.654	Hydrophilic surface: 69.593

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

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Ions/Tautomers related molecules: no related molecules available.