MMsINC Database Search


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MMsINC code: MMs00906069

Type: Ionized
Formula: C₂₀H₂₁ClN₃OS+

SMILES:

Clc1ccccc1Sc1nc2c(cccc2)c(c1)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C20H20ClN3OS/c1-24(2)12-11-22-20(25)15-13-19(23-17-9-5-3-7-14(15)17)26-18-10-6-4-8-16(18)21/h3-10,13H,11-12H2,1-2H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7132 kcal/mol

Physical Properties
Molecular Weight: 386.927 g/mol	logS: -5.88386	SlogP: 2.9137	Reactive groups: 0

Topological Properties
Globularity: 0.0485214	Sterimol/B1: 3.45067	Sterimol/B2: 4.54743	Sterimol/B3: 4.60146
Sterimol/B4: 6.28199	Sterimol/L: 18.7607

Surface and Volume Properties
Accessible surface: 660.518	Positive charged surface: 406.23	Negative charged surface: 249.178	Volume: 369.125
Hydrophobic surface: 517.626	Hydrophilic surface: 142.892

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:

MMs00906068
CHEMDIV-ZINC03035125