MMsINC Database Search


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MMsINC code: MMs00826935

Type: Neutral
Formula: C₁₈H₁₈NOS+

SMILES:

s1c2c([n+](CC)c1\C=C\c1ccc(OC)cc1)cccc2

InChI:

InChI=1/C18H18NOS/c1-3-19-16-6-4-5-7-17(16)21-18(19)13-10-14-8-11-15(20-2)12-9-14/h4-13H,3H2,1-2H3/q+1/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5934 kcal/mol

Physical Properties
Molecular Weight: 296.414 g/mol	logS: -4.3963	SlogP: 4.6541	Reactive groups: 0

Topological Properties
Globularity: 0.0155286	Sterimol/B1: 2.08541	Sterimol/B2: 2.53192	Sterimol/B3: 3.57468
Sterimol/B4: 7.08442	Sterimol/L: 18.0294

Surface and Volume Properties
Accessible surface: 554.467	Positive charged surface: 334.172	Negative charged surface: 220.294	Volume: 296
Hydrophobic surface: 503.04	Hydrophilic surface: 51.427

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.