MMsINC Database Search


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MMsINC code: MMs00487953

Type: Neutral
Formula: C₁₆H₁₂OS

SMILES:

s1cccc1CC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C16H12OS/c17-16(11-13-7-4-10-18-13)15-9-3-6-12-5-1-2-8-14(12)15/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3382 kcal/mol

Physical Properties
Molecular Weight: 252.337 g/mol	logS: -5.20371	SlogP: 4.32667	Reactive groups: 0

Topological Properties
Globularity: 0.037498	Sterimol/B1: 3.0522	Sterimol/B2: 3.35035	Sterimol/B3: 3.86702
Sterimol/B4: 7.0331	Sterimol/L: 14.3404

Surface and Volume Properties
Accessible surface: 473.447	Positive charged surface: 225.746	Negative charged surface: 236.63	Volume: 242.625
Hydrophobic surface: 454.14	Hydrophilic surface: 19.307

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.