MMsINC Database Search


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MMsINC code: MMs00369262

Type: Ionized
Formula: C₁₇H₁₉ClN₃O₄S+

SMILES:

Clc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C17H18ClN3O4S/c18-16-7-6-15(21(22)23)12-17(16)26(24,25)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3388 kcal/mol

Physical Properties
Molecular Weight: 396.875 g/mol	logS: -4.6132	SlogP: 1.604	Reactive groups: 0

Topological Properties
Globularity: 0.126594	Sterimol/B1: 3.20866	Sterimol/B2: 3.64201	Sterimol/B3: 5.0099
Sterimol/B4: 6.97036	Sterimol/L: 15.2735

Surface and Volume Properties
Accessible surface: 603.883	Positive charged surface: 304.11	Negative charged surface: 299.773	Volume: 340.375
Hydrophobic surface: 441.982	Hydrophilic surface: 161.901

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00369261
ASINEX-ZINC04749157