MMsINC Database Search


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MMsINC code: MMs01475595

Type: Neutral
Formula: C₁₉H₁₉FN₂O₄S

SMILES:

s1c2CCCCc2cc1C(OCC(=O)NCC(=O)Nc1ccc(F)cc1)=O

InChI:

InChI=1/C19H19FN2O4S/c20-13-5-7-14(8-6-13)22-17(23)10-21-18(24)11-26-19(25)16-9-12-3-1-2-4-15(12)27-16/h5-9H,1-4,10-11H2,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2132 kcal/mol

Physical Properties
Molecular Weight: 390.435 g/mol	logS: -5.12607	SlogP: 2.67764	Reactive groups: 0

Topological Properties
Globularity: 0.00953008	Sterimol/B1: 2.45091	Sterimol/B2: 3.31625	Sterimol/B3: 3.54977
Sterimol/B4: 4.65411	Sterimol/L: 23.2962

Surface and Volume Properties
Accessible surface: 665.821	Positive charged surface: 408.876	Negative charged surface: 256.945	Volume: 347
Hydrophobic surface: 524.105	Hydrophilic surface: 141.716

Pharmacophoric Properties
Hydrogen bond donors: 2	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.