MMsINC Database Search


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MMsINC code: MMs01054819

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₅S

SMILES:

Clc1ccc(nc1)NC(=O)CCS(=O)(=O)c1cc2OCC(=O)Nc2cc1C

InChI:

InChI=1/C17H16ClN3O5S/c1-10-6-12-13(26-9-17(23)20-12)7-14(10)27(24,25)5-4-16(22)21-15-3-2-11(18)8-19-15/h2-3,6-8H,4-5,9H2,1H3,(H,20,23)(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7986 kcal/mol

Physical Properties
Molecular Weight: 409.85 g/mol	logS: -3.75311	SlogP: 2.17682	Reactive groups: 0

Topological Properties
Globularity: 0.0702781	Sterimol/B1: 2.46898	Sterimol/B2: 4.29845	Sterimol/B3: 5.41558
Sterimol/B4: 6.20937	Sterimol/L: 19.881

Surface and Volume Properties
Accessible surface: 625.856	Positive charged surface: 340.669	Negative charged surface: 285.187	Volume: 335.5
Hydrophobic surface: 424.345	Hydrophilic surface: 201.511

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.