MMsINC Database Search


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MMsINC code: MMs02776527

Type: Neutral
Formula: C₁₈H₁₇Cl₂FN₂O₃S

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)N1CCC(CC1)C(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C18H17Cl2FN2O3S/c19-13-1-6-16(20)17(11-13)27(25,26)23-9-7-12(8-10-23)18(24)22-15-4-2-14(21)3-5-15/h1-6,11-12H,7-10H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4511 kcal/mol

Physical Properties
Molecular Weight: 431.315 g/mol	logS: -5.36729	SlogP: 4.1719	Reactive groups: 0

Topological Properties
Globularity: 0.0561882	Sterimol/B1: 3.44415	Sterimol/B2: 3.97015	Sterimol/B3: 4.21229
Sterimol/B4: 5.14978	Sterimol/L: 19.53

Surface and Volume Properties
Accessible surface: 623.689	Positive charged surface: 291.264	Negative charged surface: 332.426	Volume: 350
Hydrophobic surface: 539.773	Hydrophilic surface: 83.916

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.