MMsINC Database Search


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MMsINC code: MMs03861228

Type: Neutral
Formula: C₁₆H₁₂O₂S

SMILES:

s1c2c(cc1-c1ccc(cc1)C(OC)=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4278 kcal/mol

Physical Properties
Molecular Weight: 268.336 g/mol	logS: -5.66222	SlogP: 4.3549	Reactive groups: 0

Topological Properties
Globularity: 0.00266998	Sterimol/B1: 2.37499	Sterimol/B2: 2.3754	Sterimol/B3: 3.30134
Sterimol/B4: 4.70037	Sterimol/L: 17.1607

Surface and Volume Properties
Accessible surface: 497.113	Positive charged surface: 270.217	Negative charged surface: 221.207	Volume: 255.25
Hydrophobic surface: 455.627	Hydrophilic surface: 41.486

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.