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MMsINC code: MMs01438223

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₄S

SMILES:

Clc1ccc(cc1)C(=O)NCC(=O)NCCc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C17H18ClN3O4S/c18-14-5-3-13(4-6-14)17(23)21-11-16(22)20-10-9-12-1-7-15(8-2-12)26(19,24)25/h1-8H,9-11H2,(H,20,22)(H,21,23)(H2,19,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5171 kcal/mol

Physical Properties
Molecular Weight: 395.867 g/mol	logS: -4.49385	SlogP: 1.07607	Reactive groups: 0

Topological Properties
Globularity: 0.0229829	Sterimol/B1: 2.42877	Sterimol/B2: 3.57131	Sterimol/B3: 4.81711
Sterimol/B4: 5.19669	Sterimol/L: 22.5324

Surface and Volume Properties
Accessible surface: 660.134	Positive charged surface: 335.342	Negative charged surface: 324.793	Volume: 342.25
Hydrophobic surface: 430.633	Hydrophilic surface: 229.501

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01438224
ENAMINE-ZINC03431900