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MMsINC code: MMs00238377

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₄S

SMILES:

Clc1cc2nc([nH]c2cc1)C1CCN(S(=O)(=O)c2cc(ccc2)C(O)=O)CC1

InChI:

InChI=1/C19H18ClN3O4S/c20-14-4-5-16-17(11-14)22-18(21-16)12-6-8-23(9-7-12)28(26,27)15-3-1-2-13(10-15)19(24)25/h1-5,10-12H,6-9H2,(H,21,22)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0074 kcal/mol

Physical Properties
Molecular Weight: 419.889 g/mol	logS: -4.50996	SlogP: 3.4828	Reactive groups: 0

Topological Properties
Globularity: 0.131414	Sterimol/B1: 2.54042	Sterimol/B2: 5.06191	Sterimol/B3: 6.20017
Sterimol/B4: 6.53308	Sterimol/L: 15.9855

Surface and Volume Properties
Accessible surface: 626.97	Positive charged surface: 322.516	Negative charged surface: 304.454	Volume: 354.75
Hydrophobic surface: 440.913	Hydrophilic surface: 186.057

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00238378
ASINEX-ZINC01335109