MMsINC Database Search


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MMsINC code: MMs00252594

Type: Neutral
Formula: C₂₀H₂₀FN₃O₄S

SMILES:

S(=O)(=O)(N1CCC(n2c3c(nc2)cc(F)cc3)CC1)c1cc2OCCOc2cc1

InChI:

InChI=1/C20H20FN3O4S/c21-14-1-3-18-17(11-14)22-13-24(18)15-5-7-23(8-6-15)29(25,26)16-2-4-19-20(12-16)28-10-9-27-19/h1-4,11-13,15H,5-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.164 kcal/mol

Physical Properties
Molecular Weight: 417.461 g/mol	logS: -4.50345	SlogP: 3.0679	Reactive groups: 0

Topological Properties
Globularity: 0.094997	Sterimol/B1: 3.59116	Sterimol/B2: 4.57001	Sterimol/B3: 4.66082
Sterimol/B4: 6.20714	Sterimol/L: 17.3586

Surface and Volume Properties
Accessible surface: 620.987	Positive charged surface: 392.121	Negative charged surface: 228.866	Volume: 360.125
Hydrophobic surface: 514.951	Hydrophilic surface: 106.036

Pharmacophoric Properties
Hydrogen bond donors: 0	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.