MMsINC Database Search


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MMsINC code: MMs02169839

Type: Neutral
Formula: C₁₉H₂₂OS

SMILES:

s1cccc1\C=C(/C(=O)c1c(C)c(C)c(C)c(C)c1C)\C

InChI:

InChI=1/C19H22OS/c1-11(10-17-8-7-9-21-17)19(20)18-15(5)13(3)12(2)14(4)16(18)6/h7-10H,1-6H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.097 kcal/mol

Physical Properties
Molecular Weight: 298.45 g/mol	logS: -6.15673	SlogP: 5.5764	Reactive groups: 1

Topological Properties
Globularity: 0.1041	Sterimol/B1: 3.31105	Sterimol/B2: 4.60976	Sterimol/B3: 4.99121
Sterimol/B4: 5.10185	Sterimol/L: 15.7727

Surface and Volume Properties
Accessible surface: 528.778	Positive charged surface: 283.885	Negative charged surface: 244.892	Volume: 305.625
Hydrophobic surface: 504.763	Hydrophilic surface: 24.015

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.