MMsINC Database Search


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MMsINC code: MMs02751326

Type: Neutral
Formula: C₁₈H₁₃Cl₂N₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ncc(Cl)cc2)cc1C(=O)Nc1ccccc1

InChI:

InChI=1/C18H13Cl2N3O3S/c19-12-6-9-17(21-11-12)23-27(25,26)14-7-8-16(20)15(10-14)18(24)22-13-4-2-1-3-5-13/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)=68.0396 kcal/mol

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

Topological Properties
Globularity: 0.102498	Sterimol/B1: 3.55003	Sterimol/B2: 3.73548	Sterimol/B3: 5.52754
Sterimol/B4: 6.48506	Sterimol/L: 18.1459

Surface and Volume Properties
Accessible surface: 623.512	Positive charged surface: 269.659	Negative charged surface: 353.853	Volume: 343.75
Hydrophobic surface: 502.536	Hydrophilic surface: 120.976

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.