MMsINC Database Search


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MMsINC code: MMs01375469

Type: Neutral
Formula: C₁₈H₁₇F₃N₂O₅S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1cc(ccc1)C(OCC(=O)NCC(F)(F)F)=O

InChI:

InChI=1/C18H17F3N2O5S/c1-23(14-7-3-2-4-8-14)29(26,27)15-9-5-6-13(10-15)17(25)28-11-16(24)22-12-18(19,20)21/h2-10H,11-12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.432 kcal/mol

Physical Properties
Molecular Weight: 430.403 g/mol	logS: -4.75959	SlogP: 2.7669	Reactive groups: 0

Topological Properties
Globularity: 0.0420842	Sterimol/B1: 2.2562	Sterimol/B2: 2.95503	Sterimol/B3: 4.66447
Sterimol/B4: 7.09717	Sterimol/L: 21.1196

Surface and Volume Properties
Accessible surface: 659.867	Positive charged surface: 324.696	Negative charged surface: 335.171	Volume: 349.625
Hydrophobic surface: 407.363	Hydrophilic surface: 252.504

Pharmacophoric Properties
Hydrogen bond donors: 1	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.