MMsINC Database Search


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MMsINC code: MMs02004854

Type: Neutral
Formula: C₁₉H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(C(=O)Nc2ccc(OCC)cc2)c(F)cc1

InChI:

InChI=1/C19H21FN2O4S/c1-2-26-15-7-5-14(6-8-15)21-19(23)17-13-16(9-10-18(17)20)27(24,25)22-11-3-4-12-22/h5-10,13H,2-4,11-12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7449 kcal/mol

Physical Properties
Molecular Weight: 392.451 g/mol	logS: -4.49338	SlogP: 3.2612	Reactive groups: 0

Topological Properties
Globularity: 0.0625713	Sterimol/B1: 3.11314	Sterimol/B2: 4.14261	Sterimol/B3: 5.01301
Sterimol/B4: 6.65904	Sterimol/L: 18.8033

Surface and Volume Properties
Accessible surface: 648.358	Positive charged surface: 396.808	Negative charged surface: 251.55	Volume: 349.125
Hydrophobic surface: 523.857	Hydrophilic surface: 124.501

Pharmacophoric Properties
Hydrogen bond donors: 1	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.