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MMsINC code: MMs00437945

Type: Ionized
Formula: C₂₁H₂₄NO₂S+

SMILES:

s1cccc1C[NH2+]Cc1cc(OC)c(OCc2ccc(cc2)C)cc1

InChI:

InChI=1/C21H23NO2S/c1-16-5-7-17(8-6-16)15-24-20-10-9-18(12-21(20)23-2)13-22-14-19-4-3-11-25-19/h3-12,22H,13-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8682 kcal/mol

Physical Properties
Molecular Weight: 354.494 g/mol	logS: -5.01814	SlogP: 4.70692	Reactive groups: 0

Topological Properties
Globularity: 0.0764204	Sterimol/B1: 3.3806	Sterimol/B2: 4.3338	Sterimol/B3: 5.3237
Sterimol/B4: 5.85165	Sterimol/L: 20.3526

Surface and Volume Properties
Accessible surface: 686.956	Positive charged surface: 444.806	Negative charged surface: 242.15	Volume: 360.25
Hydrophobic surface: 646.38	Hydrophilic surface: 40.576

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00437944
ASINEX-ZINC05019833