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MMsINC code: MMs03617862

Type: Ionized
Formula: C₁₇H₁₉ClN₃O₄S+

SMILES:

Clc1ccc(cc1)C[NH+]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2)CC1

InChI:

InChI=1/C17H18ClN3O4S/c18-15-6-4-14(5-7-15)13-19-8-10-20(11-9-19)26(24,25)17-3-1-2-16(12-17)21(22)23/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)=76.2119 kcal/mol

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

Topological Properties
Globularity: 0.121264	Sterimol/B1: 2.41854	Sterimol/B2: 4.69938	Sterimol/B3: 5.50876
Sterimol/B4: 6.16872	Sterimol/L: 16.3942

Surface and Volume Properties
Accessible surface: 611.775	Positive charged surface: 294.323	Negative charged surface: 317.452	Volume: 341.75
Hydrophobic surface: 446.165	Hydrophilic surface: 165.61

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:

MMs03617861
PUBCHEM-ZINC06220838