MMsINC Database Search


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MMsINC code: MMs00903485

Type: Neutral
Formula: C₂₀H₁₉FN₂O₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1cc(C(=O)Nc2cccc(C)c2C)c(F)cc1

InChI:

InChI=1/C20H19FN2O4S/c1-13-5-3-7-19(14(13)2)23-20(24)17-11-16(8-9-18(17)21)28(25,26)22-12-15-6-4-10-27-15/h3-11,22H,12H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8191 kcal/mol

Physical Properties
Molecular Weight: 402.446 g/mol	logS: -5.64169	SlogP: 4.03274	Reactive groups: 0

Topological Properties
Globularity: 0.101461	Sterimol/B1: 2.81422	Sterimol/B2: 3.94168	Sterimol/B3: 5.17607
Sterimol/B4: 8.17751	Sterimol/L: 18.2168

Surface and Volume Properties
Accessible surface: 654.031	Positive charged surface: 322.426	Negative charged surface: 331.605	Volume: 355.75
Hydrophobic surface: 524.891	Hydrophilic surface: 129.14

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.