MMsINC Database Search


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MMsINC code: MMs02867882

Type: Neutral
Formula: C₁₇H₁₄O₃S

SMILES:

S(Oc1cc2c(cc1)cccc2)(=O)(=O)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0672 kcal/mol

Physical Properties
Molecular Weight: 298.362 g/mol	logS: -5.52056	SlogP: 3.91592	Reactive groups: 0

Topological Properties
Globularity: 0.148238	Sterimol/B1: 2.25087	Sterimol/B2: 2.37504	Sterimol/B3: 5.36229
Sterimol/B4: 6.22954	Sterimol/L: 13.3318

Surface and Volume Properties
Accessible surface: 497.192	Positive charged surface: 241.354	Negative charged surface: 245.025	Volume: 272
Hydrophobic surface: 436.586	Hydrophilic surface: 60.606

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.