MMsINC Database Search


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MMsINC code: MMs01226388

Type: Neutral
Formula: C₁₆H₁₂O₂S

SMILES:

S\1c2c(cccc2)C(=O)/C/1=C/c1ccc(cc1O)C

InChI:

InChI=1/C16H12O2S/c1-10-6-7-11(13(17)8-10)9-15-16(18)12-4-2-3-5-14(12)19-15/h2-9,17H,1H3/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8476 kcal/mol

Physical Properties
Molecular Weight: 268.336 g/mol	logS: -4.71556	SlogP: 4.03012	Reactive groups: 1

Topological Properties
Globularity: 0.0149853	Sterimol/B1: 2.56655	Sterimol/B2: 2.68124	Sterimol/B3: 2.81246
Sterimol/B4: 6.07556	Sterimol/L: 15.6907

Surface and Volume Properties
Accessible surface: 492.358	Positive charged surface: 261.49	Negative charged surface: 230.868	Volume: 252.375
Hydrophobic surface: 380.02	Hydrophilic surface: 112.338

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.