MMsINC Database Search


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MMsINC code: MMs00903638

Type: Neutral
Formula: C₂₁H₁₅F₃N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(C(=O)Nc2cc(F)c(F)cc2)c(F)cc1

InChI:

InChI=1/C21H15F3N2O3S/c22-17-8-6-15(30(28,29)26-10-9-13-3-1-2-4-20(13)26)12-16(17)21(27)25-14-5-7-18(23)19(24)11-14/h1-8,11-12H,9-10H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7794 kcal/mol

Physical Properties
Molecular Weight: 432.422 g/mol	logS: -6.1611	SlogP: 4.10757	Reactive groups: 0

Topological Properties
Globularity: 0.0966809	Sterimol/B1: 2.49744	Sterimol/B2: 3.38642	Sterimol/B3: 4.96138
Sterimol/B4: 10.1254	Sterimol/L: 16.3596

Surface and Volume Properties
Accessible surface: 632.314	Positive charged surface: 306.496	Negative charged surface: 325.818	Volume: 355.25
Hydrophobic surface: 547.911	Hydrophilic surface: 84.403

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.