MMsINC Database Search


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MMsINC code: MMs01270120

Type: Neutral
Formula: C₂₁H₁₇F₃N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1ccc(cc1)C(=O)NCc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C21H17F3N2O3S/c22-21(23,24)17-6-4-5-15(13-17)14-25-20(27)16-9-11-19(12-10-16)30(28,29)26-18-7-2-1-3-8-18/h1-13,26H,14H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2464 kcal/mol

Physical Properties
Molecular Weight: 434.438 g/mol	logS: -6.0173	SlogP: 5.0141	Reactive groups: 0

Topological Properties
Globularity: 0.0841494	Sterimol/B1: 2.41842	Sterimol/B2: 4.08449	Sterimol/B3: 4.45464
Sterimol/B4: 7.51908	Sterimol/L: 18.2171

Surface and Volume Properties
Accessible surface: 674.823	Positive charged surface: 304.115	Negative charged surface: 370.708	Volume: 365.375
Hydrophobic surface: 442.855	Hydrophilic surface: 231.968

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.