MMsINC Database Search


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MMsINC code: MMs01553776

Type: Neutral
Formula: C₁₄H₁₄F₃NO₆S

SMILES:

S1(=O)(=O)CC(NC(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)CC1

InChI:

InChI=1/C14H14F3NO6S/c15-14(16,17)24-11-3-1-9(2-4-11)13(20)23-7-12(19)18-10-5-6-25(21,22)8-10/h1-4,10H,5-8H2,(H,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.38 kcal/mol

Physical Properties
Molecular Weight: 381.327 g/mol	logS: -3.59029	SlogP: 1.4652	Reactive groups: 0

Topological Properties
Globularity: 0.027971	Sterimol/B1: 2.6858	Sterimol/B2: 3.4513	Sterimol/B3: 3.6823
Sterimol/B4: 6.38964	Sterimol/L: 18.7667

Surface and Volume Properties
Accessible surface: 587.762	Positive charged surface: 274.077	Negative charged surface: 313.685	Volume: 291.5
Hydrophobic surface: 310.233	Hydrophilic surface: 277.529

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.