MMsINC Database Search


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MMsINC code: MMs01493919

Type: Neutral
Formula: C₁₄H₁₅F₂NO₆S

SMILES:

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

InChI:

InChI=1/C14H15F2NO6S/c15-14(16)23-11-3-1-9(2-4-11)13(19)22-7-12(18)17-10-5-6-24(20,21)8-10/h1-4,10,14H,5-8H2,(H,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7309 kcal/mol

Physical Properties
Molecular Weight: 363.337 g/mol	logS: -2.53521	SlogP: 1.168	Reactive groups: 0

Topological Properties
Globularity: 0.0281228	Sterimol/B1: 2.69019	Sterimol/B2: 3.45145	Sterimol/B3: 3.68197
Sterimol/B4: 6.37214	Sterimol/L: 18.4542

Surface and Volume Properties
Accessible surface: 579.713	Positive charged surface: 305.049	Negative charged surface: 274.664	Volume: 290.125
Hydrophobic surface: 333.23	Hydrophilic surface: 246.483

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.