MMsINC Database Search


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MMsINC code: MMs02424364

Type: Neutral
Formula: C₁₈H₁₈OS

SMILES:

S(=O)(\C=C(/CC(=C)c1ccccc1)\c1ccccc1)C

InChI:

InChI=1/C18H18OS/c1-15(16-9-5-3-6-10-16)13-18(14-20(2)19)17-11-7-4-8-12-17/h3-12,14H,1,13H2,2H3/b18-14+/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2908 kcal/mol

Physical Properties
Molecular Weight: 282.407 g/mol	logS: -4.68379	SlogP: 4.5095	Reactive groups: 0

Topological Properties
Globularity: 0.128476	Sterimol/B1: 2.20062	Sterimol/B2: 3.49207	Sterimol/B3: 3.96646
Sterimol/B4: 8.56268	Sterimol/L: 14.1305

Surface and Volume Properties
Accessible surface: 509.17	Positive charged surface: 292.686	Negative charged surface: 216.484	Volume: 289.125
Hydrophobic surface: 455.787	Hydrophilic surface: 53.383

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.