MMsINC Database Search


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MMsINC code: MMs02676598

Type: Neutral
Formula: C₁₅H₁₄OS

SMILES:

S(C(c1ccccc1)c1ccccc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9589 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -4.51289	SlogP: 4.1512	Reactive groups: 0

Topological Properties
Globularity: 0.258117	Sterimol/B1: 2.50745	Sterimol/B2: 3.53831	Sterimol/B3: 4.1286
Sterimol/B4: 8.42229	Sterimol/L: 12.4871

Surface and Volume Properties
Accessible surface: 466.14	Positive charged surface: 254.616	Negative charged surface: 211.524	Volume: 242
Hydrophobic surface: 416.944	Hydrophilic surface: 49.196

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.