MMsINC Database Search


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MMsINC code: MMs01325568

Type: Neutral
Formula: C₂₃H₁₈Cl₂N₂O₄S₂

SMILES:

Clc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1c2cc(Cl)ccc2Sc2c1cccc2

InChI:

InChI=1/C23H18Cl2N2O4S2/c24-15-5-8-22-20(13-15)27(19-3-1-2-4-21(19)32-22)23(28)17-14-16(6-7-18(17)25)33(29,30)26-9-11-31-12-10-26/h1-8,13-14H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=214.773 kcal/mol

Physical Properties
Molecular Weight: 521.445 g/mol	logS: -7.35041	SlogP: 5.4574	Reactive groups: 0

Topological Properties
Globularity: 0.216462	Sterimol/B1: 2.37958	Sterimol/B2: 4.70952	Sterimol/B3: 6.44903
Sterimol/B4: 8.18865	Sterimol/L: 16.8249

Surface and Volume Properties
Accessible surface: 664.885	Positive charged surface: 341.656	Negative charged surface: 323.23	Volume: 420.375
Hydrophobic surface: 560.506	Hydrophilic surface: 104.379

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.