MMsINC Database Search


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MMsINC code: MMs00046211

Type: Neutral
Formula: C₁₃H₈OS

SMILES:

s1cc(cc1C=O)C#Cc1ccccc1

InChI:

InChI=1/C13H8OS/c14-9-13-8-12(10-15-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5587 kcal/mol

Physical Properties
Molecular Weight: 212.272 g/mol	logS: -3.86736	SlogP: 2.96041	Reactive groups: 1

Topological Properties
Globularity: 3.85937e-07	Sterimol/B1: 2.18175	Sterimol/B2: 2.18825	Sterimol/B3: 3.58082
Sterimol/B4: 4.5439	Sterimol/L: 15.4967

Surface and Volume Properties
Accessible surface: 446.279	Positive charged surface: 198.158	Negative charged surface: 248.12	Volume: 207.5
Hydrophobic surface: 381.858	Hydrophilic surface: 64.421

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.