MMsINC Database Search


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MMsINC code: MMs02792399

Type: Neutral
Formula: C₁₅H₁₄OS

SMILES:

SCCc1ccccc1-c1ccc(cc1)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7845 kcal/mol

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

Topological Properties
Globularity: 0.150575	Sterimol/B1: 3.43866	Sterimol/B2: 3.50765	Sterimol/B3: 3.56759
Sterimol/B4: 7.10889	Sterimol/L: 13.4166

Surface and Volume Properties
Accessible surface: 463.406	Positive charged surface: 260.629	Negative charged surface: 200.252	Volume: 243.125
Hydrophobic surface: 346.742	Hydrophilic surface: 116.664

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.