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MMsINC code: MMs00906808

Type: Ionized
Formula: C₂₀H₂₁ClN₃OS+

SMILES:

Clc1cc(Sc2nc3c(cccc3)c(c2)C(=O)NCC[NH+](C)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5772 kcal/mol

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

Topological Properties
Globularity: 0.0564015	Sterimol/B1: 2.0445	Sterimol/B2: 4.46583	Sterimol/B3: 4.61691
Sterimol/B4: 8.53441	Sterimol/L: 18.3819

Surface and Volume Properties
Accessible surface: 673.415	Positive charged surface: 403.61	Negative charged surface: 265.572	Volume: 370.5
Hydrophobic surface: 526.172	Hydrophilic surface: 147.243

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

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Parent related molecule:

MMs00906807
CHEMDIV-ZINC03039932