MMsINC Database Search


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MMsINC code: MMs03544164

Type: Neutral
Formula: C₁₈H₁₆OS

SMILES:

s1cccc1\C=C\1/CCC\C(=C\c2ccccc2)\C/1=O

InChI:

InChI=1/C18H16OS/c19-18-15(12-14-6-2-1-3-7-14)8-4-9-16(18)13-17-10-5-11-20-17/h1-3,5-7,10-13H,4,8-9H2/b15-12-,16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.475 kcal/mol

Physical Properties
Molecular Weight: 280.391 g/mol	logS: -4.72308	SlogP: 4.9681	Reactive groups: 1

Topological Properties
Globularity: 0.150743	Sterimol/B1: 3.03021	Sterimol/B2: 3.45189	Sterimol/B3: 4.76435
Sterimol/B4: 7.20589	Sterimol/L: 12.2325

Surface and Volume Properties
Accessible surface: 495.778	Positive charged surface: 297.467	Negative charged surface: 198.311	Volume: 278
Hydrophobic surface: 494.934	Hydrophilic surface: 0.84399999999999

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.