MMsINC Database Search


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MMsINC code: MMs03664999

Type: Neutral
Formula: C₁₅H₁₄OS

SMILES:

S(CC(=O)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C15H14OS/c1-12-7-9-14(10-8-12)17-11-15(16)13-5-3-2-4-6-13/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2313 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -4.97945	SlogP: 3.97002	Reactive groups: 0

Topological Properties
Globularity: 0.00602944	Sterimol/B1: 2.37726	Sterimol/B2: 2.51224	Sterimol/B3: 3.14094
Sterimol/B4: 5.44612	Sterimol/L: 16.1163

Surface and Volume Properties
Accessible surface: 483.352	Positive charged surface: 247.93	Negative charged surface: 235.422	Volume: 245.5
Hydrophobic surface: 416.381	Hydrophilic surface: 66.971

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.