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MMsINC code: MMs02933478

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₅S

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccc(S(=O)(=O)NCCCC)cc1

InChI:

InChI=1/C17H18ClN3O5S/c1-2-3-10-19-27(25,26)14-7-5-13(6-8-14)20-17(22)12-4-9-15(18)16(11-12)21(23)24/h4-9,11,19H,2-3,10H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5051 kcal/mol

Physical Properties
Molecular Weight: 411.866 g/mol	logS: -5.76157	SlogP: 3.5789	Reactive groups: 0

Topological Properties
Globularity: 0.0375582	Sterimol/B1: 2.54857	Sterimol/B2: 2.60992	Sterimol/B3: 4.75152
Sterimol/B4: 7.70579	Sterimol/L: 20.5958

Surface and Volume Properties
Accessible surface: 648.371	Positive charged surface: 309.576	Negative charged surface: 338.795	Volume: 345.25
Hydrophobic surface: 434.877	Hydrophilic surface: 213.494

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.