MMsINC Database Search


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MMsINC code: MMs02804680

Type: Neutral
Formula: C₁₈H₁₈BrFN₂O₃S

SMILES:

Brc1cc2c([nH]c(C)c2CCNS(=O)(=O)c2cc(F)ccc2OC)cc1

InChI:

InChI=1/C18H18BrFN2O3S/c1-11-14(15-9-12(19)3-5-16(15)22-11)7-8-21-26(23,24)18-10-13(20)4-6-17(18)25-2/h3-6,9-10,21-22H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8686 kcal/mol

Physical Properties
Molecular Weight: 441.321 g/mol	logS: -5.09127	SlogP: 3.90749	Reactive groups: 0

Topological Properties
Globularity: 0.181196	Sterimol/B1: 2.152	Sterimol/B2: 3.74514	Sterimol/B3: 5.52598
Sterimol/B4: 9.2748	Sterimol/L: 14.5492

Surface and Volume Properties
Accessible surface: 615.915	Positive charged surface: 294.528	Negative charged surface: 318.34	Volume: 350
Hydrophobic surface: 506.663	Hydrophilic surface: 109.252

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.