MMsINC Database Search


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MMsINC code: MMs00342873

Type: Ionized
Formula: C₁₇H₁₉ClN₃O₄S+

SMILES:

Clc1ccc(S(=O)(=O)N2CC[NH+](CC2)Cc2ccc([N+](=O)[O-])cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5488 kcal/mol

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

Topological Properties
Globularity: 0.116555	Sterimol/B1: 2.40626	Sterimol/B2: 4.94815	Sterimol/B3: 5.52523
Sterimol/B4: 5.93156	Sterimol/L: 16.7071

Surface and Volume Properties
Accessible surface: 609.125	Positive charged surface: 295.824	Negative charged surface: 313.301	Volume: 345
Hydrophobic surface: 445.68	Hydrophilic surface: 163.445

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:

MMs00342872
ASINEX-ZINC04489199