MMsINC Database Search


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MMsINC code: MMs01758518

Type: Neutral
Formula: C₁₈H₁₅ClN₄O₄S

SMILES:

Clc1cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)ccc1

InChI:

InChI=1/C18H15ClN4O4S/c19-13-3-1-4-15(11-13)27-12-17(24)22-14-5-7-16(8-6-14)28(25,26)23-18-20-9-2-10-21-18/h1-11H,12H2,(H,22,24)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9421 kcal/mol

Physical Properties
Molecular Weight: 418.861 g/mol	logS: -5.33242	SlogP: 2.9483	Reactive groups: 0

Topological Properties
Globularity: 0.0239094	Sterimol/B1: 3.08322	Sterimol/B2: 4.08068	Sterimol/B3: 4.57308
Sterimol/B4: 6.01195	Sterimol/L: 20.1644

Surface and Volume Properties
Accessible surface: 645.736	Positive charged surface: 340.935	Negative charged surface: 304.801	Volume: 350.5
Hydrophobic surface: 482.258	Hydrophilic surface: 163.478

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.