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MMsINC code: MMs02731047

Type: Ionized
Formula: C₂₁H₂₇N₂O₂S+

SMILES:

S1c2c(cc(OC)cc2)C([NH+]2CCN(CC2)C)Cc2cc(OC)ccc12

InChI:

InChI=1/C21H26N2O2S/c1-22-8-10-23(11-9-22)19-13-15-12-16(24-2)4-6-20(15)26-21-7-5-17(25-3)14-18(19)21/h4-7,12,14,19H,8-11,13H2,1-3H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.188 kcal/mol

Physical Properties
Molecular Weight: 371.525 g/mol	logS: -4.40856	SlogP: 2.37797	Reactive groups: 0

Topological Properties
Globularity: 0.124757	Sterimol/B1: 2.40448	Sterimol/B2: 3.85609	Sterimol/B3: 4.47012
Sterimol/B4: 9.98188	Sterimol/L: 16.1964

Surface and Volume Properties
Accessible surface: 635.104	Positive charged surface: 501.313	Negative charged surface: 133.79	Volume: 373.375
Hydrophobic surface: 575.246	Hydrophilic surface: 59.858

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02731046
PUBCHEM-ZINC00702077