MMsINC Database Search


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MMsINC code: MMs01991603

Type: Neutral
Formula: C₁₉H₁₅ClN₃O₂S+

SMILES:

Clc1ccc(OCC(=O)Nc2[n+]3c([nH]c2-c2sccc2)cccc3)cc1

InChI:

InChI=1/C19H14ClN3O2S/c20-13-6-8-14(9-7-13)25-12-17(24)22-19-18(15-4-3-11-26-15)21-16-5-1-2-10-23(16)19/h1-11H,12H2,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.064 kcal/mol

Physical Properties
Molecular Weight: 384.867 g/mol	logS: -6.69299	SlogP: 4.1528	Reactive groups: 0

Topological Properties
Globularity: 0.0492775	Sterimol/B1: 2.4895	Sterimol/B2: 3.50571	Sterimol/B3: 3.73981
Sterimol/B4: 10.7192	Sterimol/L: 17.5338

Surface and Volume Properties
Accessible surface: 628.37	Positive charged surface: 321.389	Negative charged surface: 306.981	Volume: 341.25
Hydrophobic surface: 529.992	Hydrophilic surface: 98.378

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules: no related molecules available.