MMsINC Database Search


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MMsINC code: MMs03437829

Type: Neutral
Formula: C₁₇H₁₈OS

SMILES:

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

InChI:

InChI=1/C17H18OS/c1-3-18-16-12-9-14(10-13-16)8-11-15-6-4-5-7-17(15)19-2/h4-13H,3H2,1-2H3/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.31 kcal/mol

Physical Properties
Molecular Weight: 270.396 g/mol	logS: -5.3446	SlogP: 4.9776	Reactive groups: 0

Topological Properties
Globularity: 0.076645	Sterimol/B1: 2.90608	Sterimol/B2: 3.10286	Sterimol/B3: 4.3743
Sterimol/B4: 6.59556	Sterimol/L: 16.2436

Surface and Volume Properties
Accessible surface: 514.384	Positive charged surface: 309.565	Negative charged surface: 204.819	Volume: 278.75
Hydrophobic surface: 450.138	Hydrophilic surface: 64.246

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.