MMsINC Database Search


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MMsINC code: MMs00183353

Type: Neutral
Formula: C₁₉H₁₅Cl₂N₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ncc(Cl)cc2)cc1C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C19H15Cl2N3O3S/c1-12-3-2-4-14(9-12)23-19(25)16-10-15(6-7-17(16)21)28(26,27)24-18-8-5-13(20)11-22-18/h2-11H,1H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6668 kcal/mol

Physical Properties
Molecular Weight: 436.319 g/mol	logS: -6.01233	SlogP: 4.74992	Reactive groups: 0

Topological Properties
Globularity: 0.0872258	Sterimol/B1: 2.62192	Sterimol/B2: 4.10037	Sterimol/B3: 4.79082
Sterimol/B4: 7.73147	Sterimol/L: 18.8862

Surface and Volume Properties
Accessible surface: 649.401	Positive charged surface: 291.019	Negative charged surface: 358.382	Volume: 363.375
Hydrophobic surface: 529.296	Hydrophilic surface: 120.105

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.