MMsINC Database Search


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MMsINC code: MMs00313922

Type: Ionized
Formula: C₂₀H₂₀ClN₂O₂S+

SMILES:

Clc1c2c(sc1C(=O)Nc1ccc(cc1)C[NH+]1CCOCC1)cccc2

InChI:

InChI=1/C20H19ClN2O2S/c21-18-16-3-1-2-4-17(16)26-19(18)20(24)22-15-7-5-14(6-8-15)13-23-9-11-25-12-10-23/h1-8H,9-13H2,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6916 kcal/mol

Physical Properties
Molecular Weight: 387.911 g/mol	logS: -5.88105	SlogP: 3.4885	Reactive groups: 0

Topological Properties
Globularity: 0.0375119	Sterimol/B1: 3.7998	Sterimol/B2: 4.18565	Sterimol/B3: 4.39385
Sterimol/B4: 4.92333	Sterimol/L: 20.7993

Surface and Volume Properties
Accessible surface: 642.845	Positive charged surface: 381.526	Negative charged surface: 255.874	Volume: 359.25
Hydrophobic surface: 573.628	Hydrophilic surface: 69.217

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:

MMs00313921
ASINEX-ZINC04168842