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MMsINC code: MMs02744348

Type: Neutral
Formula: C₁₈H₁₃ClN₄O₅S

SMILES:

Clc1cc([N+](=O)[O-])ccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccc2)cc1

InChI:

InChI=1/C18H13ClN4O5S/c19-16-11-13(23(25)26)6-9-15(16)18(24)21-12-4-7-14(8-5-12)29(27,28)22-17-3-1-2-10-20-17/h1-11H,(H,20,22)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5864 kcal/mol

Physical Properties
Molecular Weight: 432.844 g/mol	logS: -5.59435	SlogP: 3.6963	Reactive groups: 0

Topological Properties
Globularity: 0.0401571	Sterimol/B1: 2.45794	Sterimol/B2: 3.20357	Sterimol/B3: 4.94904
Sterimol/B4: 7.34181	Sterimol/L: 18.758

Surface and Volume Properties
Accessible surface: 630.377	Positive charged surface: 272.104	Negative charged surface: 358.273	Volume: 347.125
Hydrophobic surface: 429.52	Hydrophilic surface: 200.857

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.