MMsINC Database Search


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MMsINC code: MMs02768802

Type: Neutral
Formula: C₁₅H₁₄OS

SMILES:

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

InChI:

InChI=1/C15H14OS/c1-11-3-7-14(8-4-11)17-15-9-5-13(6-10-15)12(2)16/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7225 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -5.01633	SlogP: 4.34882	Reactive groups: 0

Topological Properties
Globularity: 0.0814147	Sterimol/B1: 2.16974	Sterimol/B2: 3.5794	Sterimol/B3: 3.91222
Sterimol/B4: 6.37672	Sterimol/L: 14.8062

Surface and Volume Properties
Accessible surface: 475.577	Positive charged surface: 255.522	Negative charged surface: 220.055	Volume: 243.75
Hydrophobic surface: 400.162	Hydrophilic surface: 75.415

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.