MMsINC Database Search


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MMsINC code: MMs02716056

Type: Neutral
Formula: C₁₈H₁₃ClN₄O₂S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccc(cc2)-c2nc3n(c2)C=CC=N3)cc1

InChI:

InChI=1/C18H13ClN4O2S/c19-14-4-8-16(9-5-14)26(24,25)22-15-6-2-13(3-7-15)17-12-23-11-1-10-20-18(23)21-17/h1-12,22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8956 kcal/mol

Physical Properties
Molecular Weight: 384.847 g/mol	logS: -5.85441	SlogP: 4.1909	Reactive groups: 0

Topological Properties
Globularity: 0.0965982	Sterimol/B1: 3.40285	Sterimol/B2: 4.36119	Sterimol/B3: 4.98888
Sterimol/B4: 5.79369	Sterimol/L: 16.286

Surface and Volume Properties
Accessible surface: 592.543	Positive charged surface: 282.317	Negative charged surface: 310.226	Volume: 328.125
Hydrophobic surface: 423.405	Hydrophilic surface: 169.138

Pharmacophoric Properties
Hydrogen bond donors: 1	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.