MMsINC Database Search


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MMsINC code: MMs01619868

Type: Neutral
Formula: C₁₇H₁₇F₃N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(F)(F)F)c1cc(ccc1)C(=O)NCCCO

InChI:

InChI=1/C17H17F3N2O4S/c18-17(19,20)13-5-2-6-14(11-13)22-27(25,26)15-7-1-4-12(10-15)16(24)21-8-3-9-23/h1-2,4-7,10-11,22-23H,3,8-9H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2222 kcal/mol

Physical Properties
Molecular Weight: 402.393 g/mol	logS: -4.24863	SlogP: 2.9299	Reactive groups: 0

Topological Properties
Globularity: 0.0815943	Sterimol/B1: 2.51306	Sterimol/B2: 4.28756	Sterimol/B3: 5.88178
Sterimol/B4: 6.39723	Sterimol/L: 17.6494

Surface and Volume Properties
Accessible surface: 622.445	Positive charged surface: 310.363	Negative charged surface: 312.082	Volume: 327.25
Hydrophobic surface: 343.809	Hydrophilic surface: 278.636

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.