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MMsINC code: MMs01011148

Type: Ionized
Formula: C₂₂H₂₃N₄O₂S+

SMILES:

S1c2cc(ccc2-n2cc(nc12)-c1ccccc1)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C22H22N4O2S/c27-21(23-8-9-25-10-12-28-13-11-25)17-6-7-19-20(14-17)29-22-24-18(15-26(19)22)16-4-2-1-3-5-16/h1-7,14-15H,8-13H2,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.793 kcal/mol

Physical Properties
Molecular Weight: 407.518 g/mol	logS: -5.61905	SlogP: 1.6488	Reactive groups: 0

Topological Properties
Globularity: 0.0141898	Sterimol/B1: 3.30925	Sterimol/B2: 3.49764	Sterimol/B3: 3.69204
Sterimol/B4: 5.79527	Sterimol/L: 23.2017

Surface and Volume Properties
Accessible surface: 696.563	Positive charged surface: 444.144	Negative charged surface: 252.419	Volume: 386
Hydrophobic surface: 574.328	Hydrophilic surface: 122.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01011147
CHEMDIV-ZINC06748777