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ENAMINE-ZINC04869368

MMsINC code: MMs01560438

Type: Tautomer
Formula: C₁₉H₂₃ClN₄O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNCc1ncccc1

InChI:

InChI=1/C19H23ClN4O3S/c20-17-8-7-16(28(26,27)24-10-4-1-5-11-24)12-18(17)23-19(25)14-21-13-15-6-2-3-9-22-15/h2-3,6-9,12,21H,1,4-5,10-11,13-14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6355 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 422.937 g/mol	logS: -3.41859	SlogP: 2.9043	Reactive groups: 0

Topological Properties
Globularity: 0.05202	Sterimol/B1: 3.04689	Sterimol/B2: 4.04358	Sterimol/B3: 4.96555
Sterimol/B4: 8.52684	Sterimol/L: 18.5075

Surface and Volume Properties
Accessible surface: 691.667	Positive charged surface: 433.955	Negative charged surface: 257.712	Volume: 376.25
Hydrophobic surface: 567.922	Hydrophilic surface: 123.745

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

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Parent related molecule:

MMs01560437
ENAMINE-ZINC04869368