MMsINC Database Search


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MMsINC code: MMs01627767

Type: Neutral
Formula: C₁₉H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)C(Oc1ccccc1)C)c1ccc(F)cc1

InChI:

InChI=1/C19H21FN2O4S/c1-15(26-17-5-3-2-4-6-17)19(23)21-11-13-22(14-12-21)27(24,25)18-9-7-16(20)8-10-18/h2-10,15H,11-14H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8948 kcal/mol

Physical Properties
Molecular Weight: 392.451 g/mol	logS: -3.98077	SlogP: 2.1261	Reactive groups: 0

Topological Properties
Globularity: 0.0561075	Sterimol/B1: 2.48021	Sterimol/B2: 3.8374	Sterimol/B3: 5.49764
Sterimol/B4: 5.5718	Sterimol/L: 18.9879

Surface and Volume Properties
Accessible surface: 624.335	Positive charged surface: 343.523	Negative charged surface: 280.812	Volume: 347.875
Hydrophobic surface: 516.055	Hydrophilic surface: 108.28

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.