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MMsINC code: MMs00166246

Type: Neutral
Formula: C₂₀H₂₄ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(CC(=O)NCc2ncccc2)C2CCCCC2)cc1

InChI:

InChI=1/C20H24ClN3O3S/c21-16-9-11-19(12-10-16)28(26,27)24(18-7-2-1-3-8-18)15-20(25)23-14-17-6-4-5-13-22-17/h4-6,9-13,18H,1-3,7-8,14-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.549 kcal/mol

Physical Properties
Molecular Weight: 421.949 g/mol	logS: -4.33912	SlogP: 3.6412	Reactive groups: 0

Topological Properties
Globularity: 0.148898	Sterimol/B1: 3.76196	Sterimol/B2: 4.13855	Sterimol/B3: 5.49781
Sterimol/B4: 9.43286	Sterimol/L: 15.2649

Surface and Volume Properties
Accessible surface: 659.933	Positive charged surface: 392.482	Negative charged surface: 267.451	Volume: 382.125
Hydrophobic surface: 564.272	Hydrophilic surface: 95.661

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.