MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02241978

Type: Neutral
Formula: C₁₈H₁₆O₂S

SMILES:

S1c2c(cccc2)C(=O)C(COCC)=C1c1ccccc1

InChI:

InChI=1/C18H16O2S/c1-2-20-12-15-17(19)14-10-6-7-11-16(14)21-18(15)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0732 kcal/mol

Physical Properties
Molecular Weight: 296.39 g/mol	logS: -5.08303	SlogP: 4.4228	Reactive groups: 1

Topological Properties
Globularity: 0.089614	Sterimol/B1: 2.18965	Sterimol/B2: 2.53174	Sterimol/B3: 4.45863
Sterimol/B4: 9.3177	Sterimol/L: 14.2304

Surface and Volume Properties
Accessible surface: 537.852	Positive charged surface: 315.894	Negative charged surface: 221.958	Volume: 287.75
Hydrophobic surface: 455.623	Hydrophilic surface: 82.229

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.