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MMsINC code: MMs03093401

Type: Ionized
Formula: C₂₀H₂₄NOS+

SMILES:

S1c2c(cccc2)C(Oc2c1cccc2)CC1CCC[NH+](C1)C

InChI:

InChI=1/C20H23NOS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)23-20-11-5-3-9-17(20)22-18/h2-5,8-11,15,18H,6-7,12-14H2,1H3/p+1/t15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6317 kcal/mol

Physical Properties
Molecular Weight: 326.484 g/mol	logS: -5.1069	SlogP: 3.6816	Reactive groups: 0

Topological Properties
Globularity: 0.114987	Sterimol/B1: 2.4937	Sterimol/B2: 4.54015	Sterimol/B3: 5.40057
Sterimol/B4: 6.87309	Sterimol/L: 13.7275

Surface and Volume Properties
Accessible surface: 572.915	Positive charged surface: 390.983	Negative charged surface: 181.932	Volume: 334.125
Hydrophobic surface: 498.714	Hydrophilic surface: 74.201

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03093400
PUBCHEM-ZINC04128840