MMsINC Database Search


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MMsINC code: MMs03461363

Type: Neutral
Formula: C₁₅H₁₄O₂S

SMILES:

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

InChI:

InChI=1/C15H14O2S/c1-17-14-9-7-13(8-10-14)11-12-18(16)15-5-3-2-4-6-15/h2-12H,1H3/b12-11-/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2388 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -3.7659	SlogP: 3.4737	Reactive groups: 0

Topological Properties
Globularity: 0.0779728	Sterimol/B1: 2.02289	Sterimol/B2: 3.53334	Sterimol/B3: 3.67802
Sterimol/B4: 6.588	Sterimol/L: 15.4816

Surface and Volume Properties
Accessible surface: 486.328	Positive charged surface: 296.955	Negative charged surface: 189.373	Volume: 251
Hydrophobic surface: 450.129	Hydrophilic surface: 36.199

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.