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MMsINC code: MMs01037111

Type: Ionized
Formula: C₂₃H₂₇N₂O₂S+

SMILES:

S(=O)(=O)(NCC([NH+](Cc1ccccc1)CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H26N2O2S/c1-2-25(19-20-12-6-3-7-13-20)23(21-14-8-4-9-15-21)18-24-28(26,27)22-16-10-5-11-17-22/h3-17,23-24H,2,18-19H2,1H3/p+1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3867 kcal/mol

Physical Properties
Molecular Weight: 395.547 g/mol	logS: -4.95937	SlogP: 3.1731	Reactive groups: 0

Topological Properties
Globularity: 0.234398	Sterimol/B1: 2.26673	Sterimol/B2: 5.87477	Sterimol/B3: 7.44615
Sterimol/B4: 7.79181	Sterimol/L: 16.1454

Surface and Volume Properties
Accessible surface: 659.614	Positive charged surface: 367.395	Negative charged surface: 292.219	Volume: 400
Hydrophobic surface: 577.734	Hydrophilic surface: 81.88

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01037110
CHEMDIV-ZINC06809527