MMsINC Database Search


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MMsINC code: MMs02212802

Type: Neutral
Formula: C₁₅H₂₀NOS+

SMILES:

s1cccc1C[N+](CCOc1ccccc1)(C)C

InChI:

InChI=1/C15H20NOS/c1-16(2,13-15-9-6-12-18-15)10-11-17-14-7-4-3-5-8-14/h3-9,12H,10-11,13H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2604 kcal/mol

Physical Properties
Molecular Weight: 262.397 g/mol	logS: -2.77734	SlogP: 3.6699	Reactive groups: 0

Topological Properties
Globularity: 0.0975736	Sterimol/B1: 2.82066	Sterimol/B2: 3.59261	Sterimol/B3: 4.30374
Sterimol/B4: 4.8238	Sterimol/L: 14.9796

Surface and Volume Properties
Accessible surface: 498.483	Positive charged surface: 316.67	Negative charged surface: 181.813	Volume: 268.75
Hydrophobic surface: 461.519	Hydrophilic surface: 36.964

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.