MMsINC Database Search


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MMsINC code: MMs00281476

Type: Neutral
Formula: C₁₉H₂₃FN₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCCCOC)c1ccccc1F)c1ccc(cc1)C

InChI:

InChI=1/C19H23FN2O4S/c1-15-8-10-16(11-9-15)27(24,25)22(18-7-4-3-6-17(18)20)14-19(23)21-12-5-13-26-2/h3-4,6-11H,5,12-14H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7086 kcal/mol

Physical Properties
Molecular Weight: 394.467 g/mol	logS: -4.40818	SlogP: 2.48212	Reactive groups: 0

Topological Properties
Globularity: 0.0417685	Sterimol/B1: 2.57028	Sterimol/B2: 2.59855	Sterimol/B3: 4.97998
Sterimol/B4: 9.77284	Sterimol/L: 19.5786

Surface and Volume Properties
Accessible surface: 660.684	Positive charged surface: 430.082	Negative charged surface: 230.602	Volume: 361.5
Hydrophobic surface: 565.639	Hydrophilic surface: 95.045

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.