MMsINC Database Search


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MMsINC code: MMs02791315

Type: Neutral
Formula: C₁₅H₁₄OS

SMILES:

SCCc1ccccc1-c1cc(ccc1)C=O

InChI:

InChI=1/C15H14OS/c16-11-12-4-3-6-14(10-12)15-7-2-1-5-13(15)8-9-17/h1-7,10-11,17H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6336 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -4.84086	SlogP: 3.63837	Reactive groups: 1

Topological Properties
Globularity: 0.210109	Sterimol/B1: 3.55326	Sterimol/B2: 3.59112	Sterimol/B3: 4.20431
Sterimol/B4: 7.39548	Sterimol/L: 12.8728

Surface and Volume Properties
Accessible surface: 463.4	Positive charged surface: 258.919	Negative charged surface: 201.956	Volume: 243.5
Hydrophobic surface: 349.302	Hydrophilic surface: 114.098

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.