MMsINC Database Search


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MMsINC code: MMs02800664

Type: Neutral
Formula: C₂₀H₂₀FN₃O₃S

SMILES:

S(=O)(=O)(N1CCC(n2c3c(nc2)cc(F)cc3)CC1)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C20H20FN3O3S/c1-14(25)15-3-2-4-18(11-15)28(26,27)23-9-7-17(8-10-23)24-13-22-19-12-16(21)5-6-20(19)24/h2-6,11-13,17H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6384 kcal/mol

Physical Properties
Molecular Weight: 401.462 g/mol	logS: -4.56612	SlogP: 3.4993	Reactive groups: 0

Topological Properties
Globularity: 0.110287	Sterimol/B1: 2.10148	Sterimol/B2: 3.42905	Sterimol/B3: 5.27691
Sterimol/B4: 8.52301	Sterimol/L: 16.9484

Surface and Volume Properties
Accessible surface: 616.3	Positive charged surface: 343.437	Negative charged surface: 272.863	Volume: 357.5
Hydrophobic surface: 490.527	Hydrophilic surface: 125.773

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.