MMsINC Database Search


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MMsINC code: MMs02168949

Type: Ionized
Formula: C₂₀H₂₆ClN₂O₂S+

SMILES:

Clc1cc(C)c(S(=O)(=O)NC2CC[NH+](CC2)Cc2ccccc2)cc1C

InChI:

InChI=1/C20H25ClN2O2S/c1-15-13-20(16(2)12-19(15)21)26(24,25)22-18-8-10-23(11-9-18)14-17-6-4-3-5-7-17/h3-7,12-13,18,22H,8-11,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9566 kcal/mol

Physical Properties
Molecular Weight: 393.959 g/mol	logS: -4.47187	SlogP: 2.74904	Reactive groups: 0

Topological Properties
Globularity: 0.0867317	Sterimol/B1: 1.98105	Sterimol/B2: 4.06294	Sterimol/B3: 4.57302
Sterimol/B4: 7.76016	Sterimol/L: 18.5517

Surface and Volume Properties
Accessible surface: 652.752	Positive charged surface: 379.945	Negative charged surface: 272.807	Volume: 375.625
Hydrophobic surface: 568.093	Hydrophilic surface: 84.659

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs02168948
MAYBRIDGE-ZINC04336831