MMsINC Database Search


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MMsINC code: MMs01652327

Type: Neutral
Formula: C₁₉H₁₂ClN₃O₂S

SMILES:

Clc1ncccc1C(=O)Nc1cc(-c2sc3c(n2)cccc3)c(O)cc1

InChI:

InChI=1/C19H12ClN3O2S/c20-17-12(4-3-9-21-17)18(25)22-11-7-8-15(24)13(10-11)19-23-14-5-1-2-6-16(14)26-19/h1-10,24H,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.204 kcal/mol

Physical Properties
Molecular Weight: 381.843 g/mol	logS: -6.1511	SlogP: 4.9696	Reactive groups: 0

Topological Properties
Globularity: 0.0124312	Sterimol/B1: 2.6774	Sterimol/B2: 3.71794	Sterimol/B3: 3.96655
Sterimol/B4: 7.07433	Sterimol/L: 18.3001

Surface and Volume Properties
Accessible surface: 596.908	Positive charged surface: 309.834	Negative charged surface: 287.074	Volume: 328.75
Hydrophobic surface: 487.885	Hydrophilic surface: 109.023

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.