MMsINC Database Search


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MMsINC code: MMs00185758

Type: Neutral
Formula: C₁₈H₁₃Cl₂N₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ncccc2)cc1C(=O)Nc1ccc(Cl)cc1

InChI:

InChI=1/C18H13Cl2N3O3S/c19-12-4-6-13(7-5-12)22-18(24)15-11-14(8-9-16(15)20)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)=60.9794 kcal/mol

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

Topological Properties
Globularity: 0.119644	Sterimol/B1: 2.26178	Sterimol/B2: 2.67776	Sterimol/B3: 5.60145
Sterimol/B4: 9.54699	Sterimol/L: 15.7309

Surface and Volume Properties
Accessible surface: 611.023	Positive charged surface: 256.713	Negative charged surface: 354.309	Volume: 345.75
Hydrophobic surface: 496.259	Hydrophilic surface: 114.764

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.