MMsINC Database Search


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MMsINC code: MMs00189472

Type: Neutral
Formula: C₁₈H₁₈NOS+

SMILES:

s1c2c([n+](C)c1\C=C(/OC)\Cc1ccccc1)cccc2

InChI:

InChI=1/C18H18NOS/c1-19-16-10-6-7-11-17(16)21-18(19)13-15(20-2)12-14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3/q+1/b15-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.846 kcal/mol

Physical Properties
Molecular Weight: 296.414 g/mol	logS: -4.16659	SlogP: 4.31497	Reactive groups: 0

Topological Properties
Globularity: 0.124115	Sterimol/B1: 2.40754	Sterimol/B2: 2.68289	Sterimol/B3: 5.30657
Sterimol/B4: 7.45984	Sterimol/L: 14.943

Surface and Volume Properties
Accessible surface: 543.56	Positive charged surface: 353.596	Negative charged surface: 189.963	Volume: 300.25
Hydrophobic surface: 508.138	Hydrophilic surface: 35.422

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.