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MMsINC code: MMs01560440

Type: Tautomer
Formula: C₁₉H₂₃ClN₄O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNCc1ccncc1

InChI:

InChI=1/C19H23ClN4O3S/c20-17-5-4-16(28(26,27)24-10-2-1-3-11-24)12-18(17)23-19(25)14-22-13-15-6-8-21-9-7-15/h4-9,12,22H,1-3,10-11,13-14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1754 kcal/mol

Physical Properties
Molecular Weight: 422.937 g/mol	logS: -3.26567	SlogP: 2.9043	Reactive groups: 0

Topological Properties
Globularity: 0.0547817	Sterimol/B1: 3.44264	Sterimol/B2: 4.43083	Sterimol/B3: 4.48069
Sterimol/B4: 8.2529	Sterimol/L: 18.3552

Surface and Volume Properties
Accessible surface: 688.271	Positive charged surface: 446.615	Negative charged surface: 241.656	Volume: 377.875
Hydrophobic surface: 561.298	Hydrophilic surface: 126.973

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs01560439
ENAMINE-ZINC04869376