MMsINC Database Search


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MMsINC code: MMs02779865

Type: Neutral
Formula: C₁₈H₁₆ClF₃N₂O₅S

SMILES:

Clc1ccc(cc1N(S(=O)(=O)C)CC(=O)Nc1ccccc1C(OC)=O)C(F)(F)F

InChI:

InChI=1/C18H16ClF3N2O5S/c1-29-17(26)12-5-3-4-6-14(12)23-16(25)10-24(30(2,27)28)15-9-11(18(20,21)22)7-8-13(15)19/h3-9H,10H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.533 kcal/mol

Physical Properties
Molecular Weight: 464.848 g/mol	logS: -5.46744	SlogP: 3.8616	Reactive groups: 0

Topological Properties
Globularity: 0.237597	Sterimol/B1: 2.16041	Sterimol/B2: 4.59091	Sterimol/B3: 5.84696
Sterimol/B4: 8.30768	Sterimol/L: 14.3441

Surface and Volume Properties
Accessible surface: 647.707	Positive charged surface: 299.823	Negative charged surface: 347.885	Volume: 364.875
Hydrophobic surface: 442.288	Hydrophilic surface: 205.419

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.