MMsINC Database Search


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MMsINC code: MMs01429544

Type: Neutral
Formula: C₁₈H₁₃F₂NO₃S

SMILES:

S(=O)(=O)(C(F)F)c1ccc(cc1)C(=O)Nc1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.541 kcal/mol

Physical Properties
Molecular Weight: 361.368 g/mol	logS: -5.45731	SlogP: 4.5083	Reactive groups: 0

Topological Properties
Globularity: 0.0280476	Sterimol/B1: 2.95249	Sterimol/B2: 3.18339	Sterimol/B3: 3.8317
Sterimol/B4: 7.05091	Sterimol/L: 17.1692

Surface and Volume Properties
Accessible surface: 556.338	Positive charged surface: 239.014	Negative charged surface: 306.967	Volume: 302
Hydrophobic surface: 388.264	Hydrophilic surface: 168.074

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.