MMsINC Database Search


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MMsINC code: MMs00376920

Type: Neutral
Formula: C₁₅H₂₀NOS+

SMILES:

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

InChI:

InChI=1/C15H20NOS/c1-4-12(17-6-3)11-15-16(5-2)13-9-7-8-10-14(13)18-15/h7-11H,4-6H2,1-3H3/q+1/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.069 kcal/mol

Physical Properties
Molecular Weight: 262.397 g/mol	logS: -3.20077	SlogP: 4.2625	Reactive groups: 0

Topological Properties
Globularity: 0.0494113	Sterimol/B1: 2.20428	Sterimol/B2: 2.50865	Sterimol/B3: 3.40628
Sterimol/B4: 8.30361	Sterimol/L: 14.6582

Surface and Volume Properties
Accessible surface: 504.639	Positive charged surface: 334.341	Negative charged surface: 170.298	Volume: 266.125
Hydrophobic surface: 416.371	Hydrophilic surface: 88.268

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.