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MMsINC code: MMs00417415

Type: Ionized
Formula: C₂₀H₂₁N₄O₃S+

SMILES:

s1c2c(nc1N1CC[NH+](CC1)CC(=O)Nc1cc3OCOc3cc1)cccc2

InChI:

InChI=1/C20H20N4O3S/c25-19(21-14-5-6-16-17(11-14)27-13-26-16)12-23-7-9-24(10-8-23)20-22-15-3-1-2-4-18(15)28-20/h1-6,11H,7-10,12-13H2,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9173 kcal/mol

Physical Properties
Molecular Weight: 397.479 g/mol	logS: -4.57301	SlogP: 1.3686	Reactive groups: 0

Topological Properties
Globularity: 0.0421486	Sterimol/B1: 2.46298	Sterimol/B2: 3.28962	Sterimol/B3: 4.54915
Sterimol/B4: 6.86268	Sterimol/L: 21.4512

Surface and Volume Properties
Accessible surface: 667.76	Positive charged surface: 451.07	Negative charged surface: 216.69	Volume: 365.125
Hydrophobic surface: 516.542	Hydrophilic surface: 151.218

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00417414
ASINEX-ZINC04968443