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MMsINC code: MMs02936609

Type: Neutral
Formula: C₁₇H₁₄ClN₅O₃S

SMILES:

Clc1ccc(NC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1

InChI:

InChI=1/C17H14ClN5O3S/c18-12-2-4-13(5-3-12)21-17(24)22-14-6-8-15(9-7-14)27(25,26)23-16-19-10-1-11-20-16/h1-11H,(H,19,20,23)(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4781 kcal/mol

Physical Properties
Molecular Weight: 403.85 g/mol	logS: -5.15278	SlogP: 3.5748	Reactive groups: 0

Topological Properties
Globularity: 0.0392704	Sterimol/B1: 2.46753	Sterimol/B2: 3.03392	Sterimol/B3: 3.69001
Sterimol/B4: 7.41177	Sterimol/L: 20.0328

Surface and Volume Properties
Accessible surface: 627.546	Positive charged surface: 333.137	Negative charged surface: 294.41	Volume: 335.5
Hydrophobic surface: 450.915	Hydrophilic surface: 176.631

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.