MMsINC Database Search


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MMsINC code: MMs01013675

Type: Neutral
Formula: C₂₁H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(Cc1nc(oc1C)-c1ccc(cc1)C)CC(=O)NCc1cc(F)ccc1

InChI:

InChI=1/C21H21FN2O4S/c1-14-6-8-17(9-7-14)21-24-19(15(2)28-21)12-29(26,27)13-20(25)23-11-16-4-3-5-18(22)10-16/h3-10H,11-13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2898 kcal/mol

Physical Properties
Molecular Weight: 416.473 g/mol	logS: -6.14548	SlogP: 3.86154	Reactive groups: 0

Topological Properties
Globularity: 0.0206656	Sterimol/B1: 2.43324	Sterimol/B2: 3.18946	Sterimol/B3: 3.75109
Sterimol/B4: 8.03715	Sterimol/L: 23.0526

Surface and Volume Properties
Accessible surface: 717.074	Positive charged surface: 404.9	Negative charged surface: 312.173	Volume: 374.625
Hydrophobic surface: 594.973	Hydrophilic surface: 122.101

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.