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MMsINC code: MMs03297239

Type: Ionized
Formula: C₁₈H₂₂NOS+

SMILES:

S1c2c(cccc2)C(Oc2c1cccc2)CCC[NH+](C)C

InChI:

InChI=1/C18H21NOS/c1-19(2)13-7-10-15-14-8-3-5-11-17(14)21-18-12-6-4-9-16(18)20-15/h3-6,8-9,11-12,15H,7,10,13H2,1-2H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.502 kcal/mol

Physical Properties
Molecular Weight: 300.446 g/mol	logS: -4.67996	SlogP: 3.2915	Reactive groups: 0

Topological Properties
Globularity: 0.0823142	Sterimol/B1: 3.26092	Sterimol/B2: 4.28191	Sterimol/B3: 5.39116
Sterimol/B4: 6.3234	Sterimol/L: 14.4288

Surface and Volume Properties
Accessible surface: 562.751	Positive charged surface: 392.144	Negative charged surface: 170.607	Volume: 310.25
Hydrophobic surface: 467.93	Hydrophilic surface: 94.821

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03297238
PUBCHEM-ZINC05524890