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ASINEX-ZINC04971364

MMsINC code: MMs00418974

Type: Ionized
Formula: C₂₄H₂₉FN₃OS+

SMILES:

s1c2cc(n(c2cc1)Cc1ccc(F)cc1)C(=O)N1CC[NH+](CC1)C1CCCCC1

InChI:

InChI=1/C24H28FN3OS/c25-19-8-6-18(7-9-19)17-28-21-10-15-30-23(21)16-22(28)24(29)27-13-11-26(12-14-27)20-4-2-1-3-5-20/h6-10,15-16,20H,1-5,11-14,17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1645 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 426.58 g/mol	logS: -4.94076	SlogP: 3.83	Reactive groups: 0

Topological Properties
Globularity: 0.17005	Sterimol/B1: 2.61745	Sterimol/B2: 3.21167	Sterimol/B3: 6.44316
Sterimol/B4: 6.71675	Sterimol/L: 16.472

Surface and Volume Properties
Accessible surface: 624.641	Positive charged surface: 412.809	Negative charged surface: 211.832	Volume: 416.25
Hydrophobic surface: 575.66	Hydrophilic surface: 48.981

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00418973
ASINEX-ZINC04971364