MMsINC Database Search


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MMsINC code: MMs01239750

Type: Neutral
Formula: C₁₉H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(=O)NCCc1ccccc1

InChI:

InChI=1/C19H21FN2O4S/c20-17-7-6-16(19(23)21-9-8-15-4-2-1-3-5-15)14-18(17)27(24,25)22-10-12-26-13-11-22/h1-7,14H,8-13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9306 kcal/mol

Physical Properties
Molecular Weight: 392.451 g/mol	logS: -3.8604	SlogP: 1.81907	Reactive groups: 0

Topological Properties
Globularity: 0.0359437	Sterimol/B1: 3.5933	Sterimol/B2: 3.61302	Sterimol/B3: 3.8645
Sterimol/B4: 6.00795	Sterimol/L: 20.3733

Surface and Volume Properties
Accessible surface: 647.233	Positive charged surface: 397.452	Negative charged surface: 249.781	Volume: 351.625
Hydrophobic surface: 534.18	Hydrophilic surface: 113.053

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.