MMsINC Database Search


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MMsINC code: MMs00902726

Type: Neutral
Formula: C₁₉H₂₅FN₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NCCC=2CCCCC=2)c(F)cc1

InChI:

InChI=1/C19H25FN2O4S/c20-18-7-6-16(27(24,25)22-10-12-26-13-11-22)14-17(18)19(23)21-9-8-15-4-2-1-3-5-15/h4,6-7,14H,1-3,5,8-13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6753 kcal/mol

Physical Properties
Molecular Weight: 396.483 g/mol	logS: -3.99838	SlogP: 2.4669	Reactive groups: 0

Topological Properties
Globularity: 0.046887	Sterimol/B1: 3.39109	Sterimol/B2: 3.80736	Sterimol/B3: 3.82305
Sterimol/B4: 8.18173	Sterimol/L: 18.7239

Surface and Volume Properties
Accessible surface: 656.806	Positive charged surface: 450.635	Negative charged surface: 206.17	Volume: 359.75
Hydrophobic surface: 536.363	Hydrophilic surface: 120.443

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.