MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01493648

Type: Neutral
Formula: C₁₄H₁₅F₂NO₆S

SMILES:

S1(=O)(=O)CC(NC(=O)COC(=O)c2cc(OC(F)F)ccc2)CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2492 kcal/mol

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

Topological Properties
Globularity: 0.0253783	Sterimol/B1: 2.542	Sterimol/B2: 2.95626	Sterimol/B3: 4.1181
Sterimol/B4: 5.70173	Sterimol/L: 19.2285

Surface and Volume Properties
Accessible surface: 577.184	Positive charged surface: 304.421	Negative charged surface: 272.763	Volume: 289.25
Hydrophobic surface: 331.074	Hydrophilic surface: 246.11

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.