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ASINEX-ZINC04896931

MMsINC code: MMs00398071

Type: Ionized
Formula: C₂₃H₃₀N₃O₃S+

SMILES:

S(=O)(=O)(NC1CCCC1)c1ccc(cc1)C(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C23H29N3O3S/c27-23(26-16-14-25(15-17-26)18-19-6-2-1-3-7-19)20-10-12-22(13-11-20)30(28,29)24-21-8-4-5-9-21/h1-3,6-7,10-13,21,24H,4-5,8-9,14-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5445 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 428.577 g/mol	logS: -4.00916	SlogP: 1.7148	Reactive groups: 0

Topological Properties
Globularity: 0.0373126	Sterimol/B1: 2.75714	Sterimol/B2: 3.90626	Sterimol/B3: 4.81927
Sterimol/B4: 4.86814	Sterimol/L: 22.7245

Surface and Volume Properties
Accessible surface: 725.75	Positive charged surface: 482.348	Negative charged surface: 243.403	Volume: 417.625
Hydrophobic surface: 601.911	Hydrophilic surface: 123.839

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00398070
ASINEX-ZINC04896931