MMsINC Database Search


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MMsINC code: MMs00228882

Type: Neutral
Formula: C₁₉H₂₀ClFN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(Cc2ccccc2F)CC(=O)N2CCCC2)cc1

InChI:

InChI=1/C19H20ClFN2O3S/c20-16-7-9-17(10-8-16)27(25,26)23(13-15-5-1-2-6-18(15)21)14-19(24)22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9075 kcal/mol

Physical Properties
Molecular Weight: 410.897 g/mol	logS: -4.71457	SlogP: 3.5588	Reactive groups: 0

Topological Properties
Globularity: 0.0836087	Sterimol/B1: 2.33445	Sterimol/B2: 3.40621	Sterimol/B3: 4.09517
Sterimol/B4: 10.0707	Sterimol/L: 16.1099

Surface and Volume Properties
Accessible surface: 613.066	Positive charged surface: 342.044	Negative charged surface: 271.022	Volume: 358.5
Hydrophobic surface: 552.434	Hydrophilic surface: 60.632

Pharmacophoric Properties
Hydrogen bond donors: 0	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.