MMsINC Database Search


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MMsINC code: MMs01364793

Type: Neutral
Formula: C₂₁H₂₁FN₂O₄S₂

SMILES:

s1cccc1S(=O)(=O)N(CC(=O)NCCc1ccc(F)cc1)c1ccccc1OC

InChI:

InChI=1/C21H21FN2O4S2/c1-28-19-6-3-2-5-18(19)24(30(26,27)21-7-4-14-29-21)15-20(25)23-13-12-16-8-10-17(22)11-9-16/h2-11,14H,12-13,15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.811 kcal/mol

Physical Properties
Molecular Weight: 448.539 g/mol	logS: -5.43461	SlogP: 3.44997	Reactive groups: 0

Topological Properties
Globularity: 0.0774085	Sterimol/B1: 2.23399	Sterimol/B2: 2.8112	Sterimol/B3: 5.70883
Sterimol/B4: 9.38217	Sterimol/L: 19.2815

Surface and Volume Properties
Accessible surface: 705.455	Positive charged surface: 391.707	Negative charged surface: 313.748	Volume: 395.25
Hydrophobic surface: 627.092	Hydrophilic surface: 78.363

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.