MMsINC Database Search


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MMsINC code: MMs03638152

Type: Neutral
Formula: C₂₀H₂₄ClN₃O₃S

SMILES:

Clc1ccc(cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N(C)C

InChI:

InChI=1/C20H24ClN3O3S/c1-23(2)19-11-10-17(28(26,27)24-12-4-3-5-13-24)14-18(19)22-20(25)15-6-8-16(21)9-7-15/h6-11,14H,3-5,12-13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.895 kcal/mol

Physical Properties
Molecular Weight: 421.949 g/mol	logS: -4.68428	SlogP: 3.8329	Reactive groups: 0

Topological Properties
Globularity: 0.0800143	Sterimol/B1: 2.24824	Sterimol/B2: 2.30252	Sterimol/B3: 5.74047
Sterimol/B4: 9.4872	Sterimol/L: 17.9577

Surface and Volume Properties
Accessible surface: 673.085	Positive charged surface: 421.228	Negative charged surface: 251.857	Volume: 381.125
Hydrophobic surface: 592.844	Hydrophilic surface: 80.241

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.