MMsINC Database Search


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MMsINC code: MMs00985689

Type: Neutral
Formula: C₂₁H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(Cc1nc(oc1C)-c1ccccc1C)CC(=O)Nc1ccc(F)cc1C

InChI:

InChI=1/C21H21FN2O4S/c1-13-6-4-5-7-17(13)21-24-19(15(3)28-21)11-29(26,27)12-20(25)23-18-9-8-16(22)10-14(18)2/h4-10H,11-12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5997 kcal/mol

Physical Properties
Molecular Weight: 416.473 g/mol	logS: -6.36191	SlogP: 4.22586	Reactive groups: 0

Topological Properties
Globularity: 0.0609847	Sterimol/B1: 2.23834	Sterimol/B2: 4.12832	Sterimol/B3: 5.98003
Sterimol/B4: 6.35331	Sterimol/L: 20.2183

Surface and Volume Properties
Accessible surface: 688.442	Positive charged surface: 386.458	Negative charged surface: 301.984	Volume: 374
Hydrophobic surface: 590.571	Hydrophilic surface: 97.871

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.