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MMsINC code: MMs02788280

Type: Ionized
Formula: C₁₇H₁₉ClN₃O₄S+

SMILES:

Clc1ccc(S(=O)(=O)N2CC[NH+](CC2)Cc2cc([N+](=O)[O-])ccc2)cc1

InChI:

InChI=1/C17H18ClN3O4S/c18-15-4-6-17(7-5-15)26(24,25)20-10-8-19(9-11-20)13-14-2-1-3-16(12-14)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)=82.6388 kcal/mol

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

Topological Properties
Globularity: 0.134513	Sterimol/B1: 3.80407	Sterimol/B2: 3.91116	Sterimol/B3: 4.45885
Sterimol/B4: 6.9557	Sterimol/L: 15.4821

Surface and Volume Properties
Accessible surface: 597.505	Positive charged surface: 287.997	Negative charged surface: 309.508	Volume: 343.375
Hydrophobic surface: 434.45	Hydrophilic surface: 163.055

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:

MMs02788279
PUBCHEM-ZINC01208861