MMsINC Database Search


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MMsINC code: MMs00407828

Type: Ionized
Formula: C₂₄H₂₃FN₃OS+

SMILES:

s1c2cc([nH]c2cc1-c1ccccc1)C(=O)N1CC[NH+](CC1)Cc1ccc(F)cc1

InChI:

InChI=1/C24H22FN3OS/c25-19-8-6-17(7-9-19)16-27-10-12-28(13-11-27)24(29)21-15-23-20(26-21)14-22(30-23)18-4-2-1-3-5-18/h1-9,14-15,26H,10-13,16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6813 kcal/mol

Physical Properties
Molecular Weight: 420.532 g/mol	logS: -5.97079	SlogP: 3.8428	Reactive groups: 0

Topological Properties
Globularity: 0.0391494	Sterimol/B1: 3.4253	Sterimol/B2: 3.85411	Sterimol/B3: 4.21942
Sterimol/B4: 8.04675	Sterimol/L: 19.6907

Surface and Volume Properties
Accessible surface: 713.635	Positive charged surface: 414.219	Negative charged surface: 299.416	Volume: 401.375
Hydrophobic surface: 637.726	Hydrophilic surface: 75.909

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00407827
ASINEX-ZINC04943285