MMsINC Database Search


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MMsINC code: MMs01378441

Type: Neutral
Formula: C₁₈H₂₀Cl₂N₂O₃S

SMILES:

Clc1cc(Cl)ccc1CNC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1

InChI:

InChI=1/C18H20Cl2N2O3S/c1-3-22(4-2)26(24,25)16-9-6-13(7-10-16)18(23)21-12-14-5-8-15(19)11-17(14)20/h5-11H,3-4,12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8365 kcal/mol

Physical Properties
Molecular Weight: 415.341 g/mol	logS: -5.33547	SlogP: 4.2203	Reactive groups: 0

Topological Properties
Globularity: 0.0621003	Sterimol/B1: 2.63295	Sterimol/B2: 3.02926	Sterimol/B3: 5.13795
Sterimol/B4: 7.08463	Sterimol/L: 18.9013

Surface and Volume Properties
Accessible surface: 649.296	Positive charged surface: 308.534	Negative charged surface: 340.762	Volume: 360.375
Hydrophobic surface: 511.248	Hydrophilic surface: 138.048

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.