MMsINC Database Search


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MMsINC code: MMs01567125

Type: Neutral
Formula: C₁₇H₁₉F₂NO₆S

SMILES:

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

InChI:

InChI=1/C17H19F2NO6S/c1-20(13-8-9-27(23,24)11-13)15(21)10-25-16(22)7-4-12-2-5-14(6-3-12)26-17(18)19/h2-7,13,17H,8-11H2,1H3/b7-4+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3923 kcal/mol

Physical Properties
Molecular Weight: 403.402 g/mol	logS: -2.93504	SlogP: 1.9098	Reactive groups: 0

Topological Properties
Globularity: 0.0211439	Sterimol/B1: 2.51832	Sterimol/B2: 3.57926	Sterimol/B3: 3.64562
Sterimol/B4: 6.35283	Sterimol/L: 21.3299

Surface and Volume Properties
Accessible surface: 643.987	Positive charged surface: 338.831	Negative charged surface: 305.156	Volume: 334.75
Hydrophobic surface: 403.685	Hydrophilic surface: 240.302

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.