MMsINC Database Search


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MMsINC code: MMs01649252

Type: Neutral
Formula: C₁₇H₂₁FN₂O₆S

SMILES:

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

InChI:

InChI=1/C17H21FN2O6S/c1-2-20(14-7-8-27(24,25)11-14)15(21)10-26-16(22)9-19-17(23)12-3-5-13(18)6-4-12/h3-6,14H,2,7-11H2,1H3,(H,19,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6659 kcal/mol

Physical Properties
Molecular Weight: 400.427 g/mol	logS: -3.08973	SlogP: 0.1343	Reactive groups: 1

Topological Properties
Globularity: 0.0279479	Sterimol/B1: 2.54975	Sterimol/B2: 2.65914	Sterimol/B3: 4.50588
Sterimol/B4: 7.62011	Sterimol/L: 20.7576

Surface and Volume Properties
Accessible surface: 644.848	Positive charged surface: 354.963	Negative charged surface: 289.885	Volume: 345.625
Hydrophobic surface: 440.303	Hydrophilic surface: 204.545

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.