MMsINC Database Search


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MMsINC code: MMs00355024

Type: Neutral
Formula: C₁₈H₁₅ClN₄O₂S

SMILES:

Clc1ccccc1\C=C\c1nc(ncc1)NS(=O)(=O)c1ccc(N)cc1

InChI:

InChI=1/C18H15ClN4O2S/c19-17-4-2-1-3-13(17)5-8-15-11-12-21-18(22-15)23-26(24,25)16-9-6-14(20)7-10-16/h1-12H,20H2,(H,21,22,23)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3519 kcal/mol

Physical Properties
Molecular Weight: 386.863 g/mol	logS: -5.40669	SlogP: 3.6834	Reactive groups: 0

Topological Properties
Globularity: 0.125738	Sterimol/B1: 3.49034	Sterimol/B2: 4.76054	Sterimol/B3: 5.01306
Sterimol/B4: 6.43792	Sterimol/L: 17.0285

Surface and Volume Properties
Accessible surface: 624.405	Positive charged surface: 310.186	Negative charged surface: 314.219	Volume: 335.875
Hydrophobic surface: 452.952	Hydrophilic surface: 171.453

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.