MMsINC Database Search


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MMsINC code: MMs00160577

Type: Neutral
Formula: C₂₁H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccc(F)cc1)CC(=O)NCc1occc1)c1ccc(cc1)C

InChI:

InChI=1/C21H21FN2O4S/c1-16-4-10-20(11-5-16)29(26,27)24(14-17-6-8-18(22)9-7-17)15-21(25)23-13-19-3-2-12-28-19/h2-12H,13-15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1201 kcal/mol

Physical Properties
Molecular Weight: 416.473 g/mol	logS: -5.52728	SlogP: 3.76722	Reactive groups: 0

Topological Properties
Globularity: 0.0770411	Sterimol/B1: 2.36234	Sterimol/B2: 2.62868	Sterimol/B3: 5.0813
Sterimol/B4: 12.1837	Sterimol/L: 16.3489

Surface and Volume Properties
Accessible surface: 671.555	Positive charged surface: 355.196	Negative charged surface: 316.359	Volume: 377.375
Hydrophobic surface: 568.404	Hydrophilic surface: 103.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.