MMsINC Database Search


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MMsINC code: MMs02783539

Type: Ionized
Formula: C₁₇H₁₉ClN₃O₄S+

SMILES:

Clc1ccccc1C[NH+]1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1

InChI:

InChI=1/C17H18ClN3O4S/c18-17-4-2-1-3-14(17)13-19-9-11-20(12-10-19)26(24,25)16-7-5-15(6-8-16)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)=80.6787 kcal/mol

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

Topological Properties
Globularity: 0.15066	Sterimol/B1: 3.8757	Sterimol/B2: 3.88308	Sterimol/B3: 4.3888
Sterimol/B4: 7.15251	Sterimol/L: 14.8682

Surface and Volume Properties
Accessible surface: 588.69	Positive charged surface: 289.156	Negative charged surface: 299.534	Volume: 343.125
Hydrophobic surface: 429.67	Hydrophilic surface: 159.02

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

search links for this molecule:

Parent related molecule:

MMs02783538
PUBCHEM-ZINC01175830