MMsINC Database Search


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MMsINC code: MMs03240110

Type: Neutral
Formula: C₁₇H₁₈O₂S

SMILES:

s1c(ccc1\C=C(/CC(OCC)=O)\c1ccccc1)C

InChI:

InChI=1/C17H18O2S/c1-3-19-17(18)12-15(14-7-5-4-6-8-14)11-16-10-9-13(2)20-16/h4-11H,3,12H2,1-2H3/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5614 kcal/mol

Physical Properties
Molecular Weight: 286.395 g/mol	logS: -4.37911	SlogP: 4.55032	Reactive groups: 1

Topological Properties
Globularity: 0.110237	Sterimol/B1: 2.98044	Sterimol/B2: 4.51712	Sterimol/B3: 4.56334
Sterimol/B4: 6.20081	Sterimol/L: 15.7002

Surface and Volume Properties
Accessible surface: 546.46	Positive charged surface: 356.74	Negative charged surface: 189.72	Volume: 285.5
Hydrophobic surface: 495.232	Hydrophilic surface: 51.228

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.