MMsINC Database Search


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MMsINC code: MMs00214254

Type: Neutral
Formula: C₂₀H₂₄ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)C2CCCCC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0306 kcal/mol

Physical Properties
Molecular Weight: 421.949 g/mol	logS: -4.1862	SlogP: 3.6412	Reactive groups: 0

Topological Properties
Globularity: 0.150955	Sterimol/B1: 3.87195	Sterimol/B2: 4.09975	Sterimol/B3: 5.3642
Sterimol/B4: 9.48169	Sterimol/L: 15.2778

Surface and Volume Properties
Accessible surface: 658.727	Positive charged surface: 404.494	Negative charged surface: 254.232	Volume: 383.25
Hydrophobic surface: 559.991	Hydrophilic surface: 98.736

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.