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MMsINC code: MMs01969266

Type: Ionized
Formula: C₁₈H₂₁N₄O₂S+

SMILES:

S1\C(=C/c2c3c([nH]c2)cccc3)\C(=O)N=C1N1CC[NH+](CC1)CCO

InChI:

InChI=1/C18H20N4O2S/c23-10-9-21-5-7-22(8-6-21)18-20-17(24)16(25-18)11-13-12-19-15-4-2-1-3-14(13)15/h1-4,11-12,19,23H,5-10H2/p+1/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1184 kcal/mol

Physical Properties
Molecular Weight: 357.458 g/mol	logS: -3.18914	SlogP: 0.331	Reactive groups: 0

Topological Properties
Globularity: 0.0482059	Sterimol/B1: 2.31954	Sterimol/B2: 4.50608	Sterimol/B3: 4.8786
Sterimol/B4: 5.03063	Sterimol/L: 19.2644

Surface and Volume Properties
Accessible surface: 616.277	Positive charged surface: 420.325	Negative charged surface: 190.531	Volume: 336.875
Hydrophobic surface: 401.69	Hydrophilic surface: 214.587

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01969265
IBS-ZINC06759121