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MMsINC code: MMs02861806

Type: Ionized
Formula: C₂₀H₂₅N₂S+

SMILES:

S(Cc1ccccc1)c1cc2c([nH]cc2CC([NH+](C)C)C)cc1

InChI:

InChI=1/C20H24N2S/c1-15(22(2)3)11-17-13-21-20-10-9-18(12-19(17)20)23-14-16-7-5-4-6-8-16/h4-10,12-13,15,21H,11,14H2,1-3H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5498 kcal/mol

Physical Properties
Molecular Weight: 325.5 g/mol	logS: -4.69982	SlogP: 3.80207	Reactive groups: 0

Topological Properties
Globularity: 0.0665511	Sterimol/B1: 2.07401	Sterimol/B2: 3.0391	Sterimol/B3: 4.70579
Sterimol/B4: 8.53096	Sterimol/L: 17.553

Surface and Volume Properties
Accessible surface: 623.209	Positive charged surface: 419.38	Negative charged surface: 200.439	Volume: 348.5
Hydrophobic surface: 485.067	Hydrophilic surface: 138.142

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02861805
PUBCHEM-ZINC02037256