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MMsINC code: MMs00965528

Type: Ionized
Formula: C₂₂H₂₇N₄O₂S+

SMILES:

S1CC(=O)N(c2cccnc12)CCCC(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C22H26N4O2S/c27-20(25-14-12-24(13-15-25)16-18-6-2-1-3-7-18)9-5-11-26-19-8-4-10-23-22(19)29-17-21(26)28/h1-4,6-8,10H,5,9,11-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9528 kcal/mol

Physical Properties
Molecular Weight: 411.55 g/mol	logS: -3.64485	SlogP: 1.4942	Reactive groups: 0

Topological Properties
Globularity: 0.0675115	Sterimol/B1: 2.32096	Sterimol/B2: 4.31089	Sterimol/B3: 5.16461
Sterimol/B4: 6.3669	Sterimol/L: 20.27

Surface and Volume Properties
Accessible surface: 706.234	Positive charged surface: 480.962	Negative charged surface: 225.272	Volume: 403.5
Hydrophobic surface: 552.067	Hydrophilic surface: 154.167

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00965527
CHEMDIV-ZINC04913015