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MMsINC code: MMs02495221

Type: Ionized
Formula: C₁₇H₂₂NOS+

SMILES:

s1c2c(cc1)C(OCCC[NH+](CC2)C)c1ccccc1

InChI:

InChI=1/C17H21NOS/c1-18-10-5-12-19-17(14-6-3-2-4-7-14)15-9-13-20-16(15)8-11-18/h2-4,6-7,9,13,17H,5,8,10-12H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6547 kcal/mol

Physical Properties
Molecular Weight: 288.435 g/mol	logS: -3.33479	SlogP: 2.41047	Reactive groups: 0

Topological Properties
Globularity: 0.209678	Sterimol/B1: 3.11756	Sterimol/B2: 3.88584	Sterimol/B3: 5.3798
Sterimol/B4: 6.47615	Sterimol/L: 13.3703

Surface and Volume Properties
Accessible surface: 511.507	Positive charged surface: 355.213	Negative charged surface: 156.294	Volume: 298.875
Hydrophobic surface: 472.257	Hydrophilic surface: 39.25

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:

MMs02495220
NCID-ZINC05759114