MMsINC Database Search


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MMsINC code: MMs02779867

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₄O₃S

SMILES:

Clc1cccc(Cl)c1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1

InChI:

InChI=1/C17H12Cl2N4O3S/c18-13-3-1-4-14(19)15(13)16(24)22-11-5-7-12(8-6-11)27(25,26)23-17-20-9-2-10-21-17/h1-10H,(H,22,24)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8462 kcal/mol

Physical Properties
Molecular Weight: 423.28 g/mol	logS: -5.98989	SlogP: 3.8365	Reactive groups: 0

Topological Properties
Globularity: 0.0720043	Sterimol/B1: 4.15189	Sterimol/B2: 4.68568	Sterimol/B3: 4.72986
Sterimol/B4: 6.29228	Sterimol/L: 17.6825

Surface and Volume Properties
Accessible surface: 615.916	Positive charged surface: 285.991	Negative charged surface: 329.925	Volume: 337.5
Hydrophobic surface: 470.581	Hydrophilic surface: 145.335

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.