MMsINC Database Search


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MMsINC code: MMs01549217

Type: Neutral
Formula: C₂₀H₂₁FN₂O₄S

SMILES:

s1c2CCCCc2cc1C(OCC(=O)N(CC(=O)Nc1ccc(F)cc1)C)=O

InChI:

InChI=1/C20H21FN2O4S/c1-23(11-18(24)22-15-8-6-14(21)7-9-15)19(25)12-27-20(26)17-10-13-4-2-3-5-16(13)28-17/h6-10H,2-5,11-12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7919 kcal/mol

Physical Properties
Molecular Weight: 404.462 g/mol	logS: -5.02008	SlogP: 3.01984	Reactive groups: 0

Topological Properties
Globularity: 0.0363982	Sterimol/B1: 2.43904	Sterimol/B2: 2.849	Sterimol/B3: 4.24077
Sterimol/B4: 8.39367	Sterimol/L: 21.3022

Surface and Volume Properties
Accessible surface: 685.37	Positive charged surface: 435.232	Negative charged surface: 250.138	Volume: 362.875
Hydrophobic surface: 573.625	Hydrophilic surface: 111.745

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.