MMsINC Database Search


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MMsINC code: MMs00164399

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₃S

SMILES:

Clc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8998 kcal/mol

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

Topological Properties
Globularity: 0.0481501	Sterimol/B1: 3.15754	Sterimol/B2: 3.49498	Sterimol/B3: 4.22759
Sterimol/B4: 4.95104	Sterimol/L: 20.4358

Surface and Volume Properties
Accessible surface: 633.586	Positive charged surface: 296.525	Negative charged surface: 337.061	Volume: 348
Hydrophobic surface: 547.373	Hydrophilic surface: 86.213

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.