MMsINC Database Search


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MMsINC code: MMs02462570

Type: Neutral
Formula: C₁₅H₁₄OS

SMILES:

S(=O)(\C=C/c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C15H14OS/c1-13-7-9-15(10-8-13)17(16)12-11-14-5-3-2-4-6-14/h2-12H,1H3/b12-11-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9063 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -4.18944	SlogP: 3.77352	Reactive groups: 0

Topological Properties
Globularity: 0.0568202	Sterimol/B1: 3.27267	Sterimol/B2: 3.41818	Sterimol/B3: 3.75962
Sterimol/B4: 4.00159	Sterimol/L: 15.3739

Surface and Volume Properties
Accessible surface: 475.503	Positive charged surface: 261.579	Negative charged surface: 213.924	Volume: 242.75
Hydrophobic surface: 445.153	Hydrophilic surface: 30.35

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.