MMsINC Database Search


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MMsINC code: MMs01405360

Type: Neutral
Formula: C₁₈H₂₁F₂NO₆S

SMILES:

S1(=O)(=O)CC(N(C(=O)COC(=O)\C=C\c2ccc(OC(F)F)cc2)CC)CC1

InChI:

InChI=1/C18H21F2NO6S/c1-2-21(14-9-10-28(24,25)12-14)16(22)11-26-17(23)8-5-13-3-6-15(7-4-13)27-18(19)20/h3-8,14,18H,2,9-12H2,1H3/b8-5+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2455 kcal/mol

Physical Properties
Molecular Weight: 417.429 g/mol	logS: -3.26225	SlogP: 2.2999	Reactive groups: 0

Topological Properties
Globularity: 0.0293395	Sterimol/B1: 2.5258	Sterimol/B2: 2.54151	Sterimol/B3: 4.68089
Sterimol/B4: 8.29617	Sterimol/L: 19.943

Surface and Volume Properties
Accessible surface: 657.874	Positive charged surface: 340.776	Negative charged surface: 317.098	Volume: 351.375
Hydrophobic surface: 413.593	Hydrophilic surface: 244.281

Pharmacophoric Properties
Hydrogen bond donors: 0	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.