MMsINC Database Search


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MMsINC code: MMs01281159

Type: Neutral
Formula: C₁₈H₁₄Cl₂N₄O₃S

SMILES:

Clc1cccc(Cl)c1CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1

InChI:

InChI=1/C18H14Cl2N4O3S/c19-15-3-1-4-16(20)14(15)11-17(25)23-12-5-7-13(8-6-12)28(26,27)24-18-21-9-2-10-22-18/h1-10H,11H2,(H,23,25)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2422 kcal/mol

Physical Properties
Molecular Weight: 437.307 g/mol	logS: -6.05136	SlogP: 3.76537	Reactive groups: 0

Topological Properties
Globularity: 0.0618593	Sterimol/B1: 4.51711	Sterimol/B2: 4.60776	Sterimol/B3: 4.86775
Sterimol/B4: 5.08378	Sterimol/L: 18.7

Surface and Volume Properties
Accessible surface: 645.967	Positive charged surface: 317.626	Negative charged surface: 328.341	Volume: 353.875
Hydrophobic surface: 500.656	Hydrophilic surface: 145.311

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.