MMsINC Database Search


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MMsINC code: MMs01311480

Type: Neutral
Formula: C₂₃H₂₁F₃N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)N(Cc1ccccc1)CCO)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C23H21F3N2O4S/c24-23(25,26)18-9-6-10-19(15-18)33(31,32)27-21-12-5-4-11-20(21)22(30)28(13-14-29)16-17-7-2-1-3-8-17/h1-12,15,27,29H,13-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.663 kcal/mol

Physical Properties
Molecular Weight: 478.491 g/mol	logS: -5.70877	SlogP: 4.7188	Reactive groups: 0

Topological Properties
Globularity: 0.159942	Sterimol/B1: 2.50216	Sterimol/B2: 4.2019	Sterimol/B3: 4.5628
Sterimol/B4: 9.78645	Sterimol/L: 14.2997

Surface and Volume Properties
Accessible surface: 646.329	Positive charged surface: 337.264	Negative charged surface: 309.065	Volume: 406
Hydrophobic surface: 437.442	Hydrophilic surface: 208.887

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.