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MMsINC code: MMs00183411

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₄S

SMILES:

Clc1cc2nc(oc2cc1)/C(=C\Nc1ccc(S(=O)(=O)NC)cc1)/C=O

InChI:

InChI=1/C17H14ClN3O4S/c1-19-26(23,24)14-5-3-13(4-6-14)20-9-11(10-22)17-21-15-8-12(18)2-7-16(15)25-17/h2-10,19-20H,1H3/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9468 kcal/mol

Physical Properties
Molecular Weight: 391.835 g/mol	logS: -4.29805	SlogP: 3.0412	Reactive groups: 1

Topological Properties
Globularity: 0.0308215	Sterimol/B1: 2.45821	Sterimol/B2: 4.80104	Sterimol/B3: 4.97714
Sterimol/B4: 5.74947	Sterimol/L: 18.5972

Surface and Volume Properties
Accessible surface: 614.875	Positive charged surface: 319.909	Negative charged surface: 294.966	Volume: 328.25
Hydrophobic surface: 430.552	Hydrophilic surface: 184.323

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

MMs00183412
ASINEX-ZINC00826865