MMsINC Database Search


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MMsINC code: MMs02349275

Type: Neutral
Formula: C₁₅H₁₄O₂S

SMILES:

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

InChI:

InChI=1/C15H14O2S/c1-13-7-9-14(10-8-13)11-12-18(16,17)15-5-3-2-4-6-15/h2-12H,1H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3554 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -4.03996	SlogP: 3.43962	Reactive groups: 0

Topological Properties
Globularity: 0.0894535	Sterimol/B1: 2.9042	Sterimol/B2: 3.51912	Sterimol/B3: 5.20996
Sterimol/B4: 5.22725	Sterimol/L: 15.0149

Surface and Volume Properties
Accessible surface: 493.471	Positive charged surface: 238.803	Negative charged surface: 254.669	Volume: 249.375
Hydrophobic surface: 434.445	Hydrophilic surface: 59.026

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.