MMsINC Database Search


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MMsINC code: MMs00164829

Type: Neutral
Formula: C₁₈H₁₃Cl₂N₃O₃S

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccc2)cc1

InChI:

InChI=1/C18H13Cl2N3O3S/c19-12-4-9-15(16(20)11-12)18(24)22-13-5-7-14(8-6-13)27(25,26)23-17-3-1-2-10-21-17/h1-11H,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5841 kcal/mol

Physical Properties
Molecular Weight: 422.292 g/mol	logS: -5.53841	SlogP: 4.4415	Reactive groups: 0

Topological Properties
Globularity: 0.0466403	Sterimol/B1: 2.41765	Sterimol/B2: 3.24129	Sterimol/B3: 5.00297
Sterimol/B4: 7.225	Sterimol/L: 18.3055

Surface and Volume Properties
Accessible surface: 621.367	Positive charged surface: 269.795	Negative charged surface: 351.572	Volume: 343.625
Hydrophobic surface: 502.17	Hydrophilic surface: 119.197

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.