MMsINC Database Search


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MMsINC code: MMs01832504

Type: Ionized
Formula: C₂₁H₂₃ClN₃OS+

SMILES:

Clc1c2c(sc1C(=O)Nc1ccc(N3CC[NH+](CC3)CC)cc1)cccc2

InChI:

InChI=1/C21H22ClN3OS/c1-2-24-11-13-25(14-12-24)16-9-7-15(8-10-16)23-21(26)20-19(22)17-5-3-4-6-18(17)27-20/h3-10H,2,11-14H2,1H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4798 kcal/mol

Physical Properties
Molecular Weight: 400.954 g/mol	logS: -6.01947	SlogP: 3.5318	Reactive groups: 0

Topological Properties
Globularity: 0.00933473	Sterimol/B1: 2.53156	Sterimol/B2: 3.51052	Sterimol/B3: 3.93191
Sterimol/B4: 5.90669	Sterimol/L: 22.9423

Surface and Volume Properties
Accessible surface: 673.891	Positive charged surface: 402.056	Negative charged surface: 266.324	Volume: 380
Hydrophobic surface: 585.478	Hydrophilic surface: 88.413

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

MMs01832503
IBS-ZINC02324452