MMsINC Database Search


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MMsINC code: MMs00903725

Type: Neutral
Formula: C₂₁H₁₆ClFN₂O₃S

SMILES:

Clc1cc(NC(=O)c2cc(S(=O)(=O)N3CCc4c3cccc4)ccc2F)ccc1

InChI:

InChI=1/C21H16ClFN2O3S/c22-15-5-3-6-16(12-15)24-21(26)18-13-17(8-9-19(18)23)29(27,28)25-11-10-14-4-1-2-7-20(14)25/h1-9,12-13H,10-11H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0069 kcal/mol

Physical Properties
Molecular Weight: 430.887 g/mol	logS: -6.30543	SlogP: 4.48277	Reactive groups: 0

Topological Properties
Globularity: 0.0996731	Sterimol/B1: 2.49783	Sterimol/B2: 4.23273	Sterimol/B3: 4.96666
Sterimol/B4: 10.1197	Sterimol/L: 16.0988

Surface and Volume Properties
Accessible surface: 646.635	Positive charged surface: 304.103	Negative charged surface: 342.532	Volume: 364.5
Hydrophobic surface: 562.231	Hydrophilic surface: 84.404

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.