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ASINEX-ZINC02223630

MMsINC code: MMs00265712

Type: Ionized
Formula: C₂₃H₂₃N₄OS+

SMILES:

s1cccc1C(=O)Nc1cc2nc3n(CC[NH+](C3)C(C)c3ccccc3)c2cc1

InChI:

InChI=1/C23H22N4OS/c1-16(17-6-3-2-4-7-17)26-11-12-27-20-10-9-18(14-19(20)25-22(27)15-26)24-23(28)21-8-5-13-29-21/h2-10,13-14,16H,11-12,15H2,1H3,(H,24,28)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8185 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 403.53 g/mol	logS: -5.39808	SlogP: 4.1381	Reactive groups: 0

Topological Properties
Globularity: 0.0244612	Sterimol/B1: 2.25787	Sterimol/B2: 3.76196	Sterimol/B3: 3.91214
Sterimol/B4: 6.85601	Sterimol/L: 22.1367

Surface and Volume Properties
Accessible surface: 682.439	Positive charged surface: 391.193	Negative charged surface: 291.247	Volume: 392.75
Hydrophobic surface: 585.422	Hydrophilic surface: 97.017

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:

MMs00265711
ASINEX-ZINC02223630