MMsINC Database Search


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MMsINC code: MMs00404518

Type: Ionized
Formula: C₁₂H₁₉ClN₃O₄S+

SMILES:

Clc1ccc(S(=O)(=O)NCC[NH+](CC)CC)cc1[N+](=O)[O-]

InChI:

InChI=1/C12H18ClN3O4S/c1-3-15(4-2)8-7-14-21(19,20)10-5-6-11(13)12(9-10)16(17)18/h5-6,9,14H,3-4,7-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.403 kcal/mol

Physical Properties
Molecular Weight: 336.82 g/mol	logS: -3.2753	SlogP: 0.4512	Reactive groups: 0

Topological Properties
Globularity: 0.142932	Sterimol/B1: 2.30249	Sterimol/B2: 4.34463	Sterimol/B3: 4.81152
Sterimol/B4: 6.28683	Sterimol/L: 14.743

Surface and Volume Properties
Accessible surface: 561.494	Positive charged surface: 289.07	Negative charged surface: 272.423	Volume: 292.875
Hydrophobic surface: 348.431	Hydrophilic surface: 213.063

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00404517
ASINEX-ZINC04917915