MMsINC Database Search


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MMsINC code: MMs01730284

Type: Neutral
Formula: C₁₅H₁₀O₂S

SMILES:

S\1c2c(cccc2)C(=O)/C/1=C\c1cc(O)ccc1

InChI:

InChI=1/C15H10O2S/c16-11-5-3-4-10(8-11)9-14-15(17)12-6-1-2-7-13(12)18-14/h1-9,16H/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8364 kcal/mol

Physical Properties
Molecular Weight: 254.309 g/mol	logS: -4.24164	SlogP: 3.7217	Reactive groups: 1

Topological Properties
Globularity: 0.017942	Sterimol/B1: 2.62034	Sterimol/B2: 2.67387	Sterimol/B3: 4.45347
Sterimol/B4: 4.50003	Sterimol/L: 14.4927

Surface and Volume Properties
Accessible surface: 460.123	Positive charged surface: 234.937	Negative charged surface: 225.186	Volume: 232.375
Hydrophobic surface: 340.805	Hydrophilic surface: 119.318

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.