MMsINC Database Search


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MMsINC code: MMs03177638

Type: Neutral
Formula: C₁₈H₁₃F₂NO₃S

SMILES:

S(=O)(=O)(CC(=O)Nc1ccc(F)cc1F)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H13F2NO3S/c19-14-6-8-17(16(20)10-14)21-18(22)11-25(23,24)15-7-5-12-3-1-2-4-13(12)9-15/h1-10H,11H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2583 kcal/mol

Physical Properties
Molecular Weight: 361.368 g/mol	logS: -5.98984	SlogP: 3.5304	Reactive groups: 0

Topological Properties
Globularity: 0.0461513	Sterimol/B1: 2.79597	Sterimol/B2: 4.03457	Sterimol/B3: 4.22142
Sterimol/B4: 4.93201	Sterimol/L: 19.0977

Surface and Volume Properties
Accessible surface: 576.664	Positive charged surface: 263.962	Negative charged surface: 301.631	Volume: 302.875
Hydrophobic surface: 483.186	Hydrophilic surface: 93.478

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.