MMsINC Database Search


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MMsINC code: MMs01621676

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₃S

SMILES:

Clc1cccc(Cl)c1S(=O)(=O)N1CCC(CC1)C(=O)Nc1ccccc1

InChI:

InChI=1/C18H18Cl2N2O3S/c19-15-7-4-8-16(20)17(15)26(24,25)22-11-9-13(10-12-22)18(23)21-14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4152 kcal/mol

Physical Properties
Molecular Weight: 413.325 g/mol	logS: -5.07231	SlogP: 4.0328	Reactive groups: 0

Topological Properties
Globularity: 0.0491191	Sterimol/B1: 3.36151	Sterimol/B2: 4.06911	Sterimol/B3: 4.34041
Sterimol/B4: 4.68682	Sterimol/L: 19.0551

Surface and Volume Properties
Accessible surface: 600.795	Positive charged surface: 305.088	Negative charged surface: 295.707	Volume: 348.375
Hydrophobic surface: 525.265	Hydrophilic surface: 75.53

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.