MMsINC Database Search


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MMsINC code: MMs02748235

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₃S

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)N(Cc1ccccc1)CC(=O)NC1CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4175 kcal/mol

Physical Properties
Molecular Weight: 413.325 g/mol	logS: -5.25987	SlogP: 3.7293	Reactive groups: 0

Topological Properties
Globularity: 0.0899839	Sterimol/B1: 3.41882	Sterimol/B2: 3.65383	Sterimol/B3: 4.49946
Sterimol/B4: 10.3711	Sterimol/L: 14.6041

Surface and Volume Properties
Accessible surface: 614.096	Positive charged surface: 304.619	Negative charged surface: 309.477	Volume: 352.625
Hydrophobic surface: 494.298	Hydrophilic surface: 119.798

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.