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MMsINC code: MMs01438224

Type: Ionized
Formula: C₁₇H₁₇ClN₃O₄S-

SMILES:

Clc1ccc(cc1)C(=O)NCC(=O)NCCc1ccc(S(=O)([O-])=[NH])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,(H4,19,20,21,22,23,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2085 kcal/mol

Physical Properties
Molecular Weight: 394.859 g/mol	logS: -4.51824	SlogP: 1.40027	Reactive groups: 0

Topological Properties
Globularity: 0.0272201	Sterimol/B1: 2.46737	Sterimol/B2: 3.87875	Sterimol/B3: 4.68686
Sterimol/B4: 4.96757	Sterimol/L: 22.7708

Surface and Volume Properties
Accessible surface: 662.367	Positive charged surface: 313.54	Negative charged surface: 348.827	Volume: 342
Hydrophobic surface: 456.557	Hydrophilic surface: 205.81

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 3	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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Parent related molecule:

MMs01438223
ENAMINE-ZINC03431900