MMsINC Database Search


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MMsINC code: MMs01511951

Type: Neutral
Formula: C₁₉H₂₇FN₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(=O)NC1CCCCCCC1

InChI:

InChI=1/C19H27FN2O4S/c20-17-9-8-15(19(23)21-16-6-4-2-1-3-5-7-16)14-18(17)27(24,25)22-10-12-26-13-11-22/h8-9,14,16H,1-7,10-13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.128 kcal/mol

Physical Properties
Molecular Weight: 398.499 g/mol	logS: -4.53261	SlogP: 2.6893	Reactive groups: 0

Topological Properties
Globularity: 0.0481896	Sterimol/B1: 3.02412	Sterimol/B2: 3.51281	Sterimol/B3: 4.48584
Sterimol/B4: 6.8219	Sterimol/L: 18.0391

Surface and Volume Properties
Accessible surface: 630.04	Positive charged surface: 428.944	Negative charged surface: 201.096	Volume: 360.25
Hydrophobic surface: 533.245	Hydrophilic surface: 96.795

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.