MMsINC Database Search


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MMsINC code: MMs01440705

Type: Neutral
Formula: C₁₈H₂₆FN₃O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)N(CC(=O)NC(C)C)CC)c(F)cc1

InChI:

InChI=1/C18H26FN3O5S/c1-4-21(12-17(23)20-13(2)3)18(24)15-11-14(5-6-16(15)19)28(25,26)22-7-9-27-10-8-22/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7821 kcal/mol

Physical Properties
Molecular Weight: 415.486 g/mol	logS: -3.07924	SlogP: 0.8333	Reactive groups: 0

Topological Properties
Globularity: 0.344909	Sterimol/B1: 2.61475	Sterimol/B2: 3.73936	Sterimol/B3: 7.92605
Sterimol/B4: 8.18978	Sterimol/L: 14.3367

Surface and Volume Properties
Accessible surface: 620.147	Positive charged surface: 397.995	Negative charged surface: 222.152	Volume: 371.625
Hydrophobic surface: 441.478	Hydrophilic surface: 178.669

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.