MMsINC Database Search


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MMsINC code: MMs00904109

Type: Neutral
Formula: C₂₁H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1cc(C(=O)Nc2ccc(cc2)C(C)C)c(F)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4471 kcal/mol

Physical Properties
Molecular Weight: 416.473 g/mol	logS: -6.51166	SlogP: 4.5393	Reactive groups: 0

Topological Properties
Globularity: 0.0564246	Sterimol/B1: 3.3924	Sterimol/B2: 3.77478	Sterimol/B3: 4.77626
Sterimol/B4: 8.14026	Sterimol/L: 20.1355

Surface and Volume Properties
Accessible surface: 688.032	Positive charged surface: 358.984	Negative charged surface: 329.048	Volume: 374.5
Hydrophobic surface: 515.684	Hydrophilic surface: 172.348

Pharmacophoric Properties
Hydrogen bond donors: 2	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.