MMsINC Database Search


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MMsINC code: MMs00111759

Type: Neutral
Formula: C₁₃H₁₆NOS+

SMILES:

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

InChI:

InChI=1/C13H16NOS/c1-4-14-11-7-5-6-8-12(11)16-13(14)9-10(2)15-3/h5-9H,4H2,1-3H3/q+1/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3884 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -2.67179	SlogP: 3.4823	Reactive groups: 0

Topological Properties
Globularity: 0.0713619	Sterimol/B1: 2.14309	Sterimol/B2: 2.57549	Sterimol/B3: 3.93662
Sterimol/B4: 7.50208	Sterimol/L: 13.0462

Surface and Volume Properties
Accessible surface: 461.375	Positive charged surface: 306.444	Negative charged surface: 154.932	Volume: 238.625
Hydrophobic surface: 413.666	Hydrophilic surface: 47.709

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.