MMsINC Database Search


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MMsINC code: MMs02711547

Type: Neutral
Formula: C₂₀H₁₉FN₄O₄S

SMILES:

S1(=O)(=O)N(CCCC1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12

InChI:

InChI=1/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2603 kcal/mol

Physical Properties
Molecular Weight: 430.46 g/mol	logS: -3.49246	SlogP: 2.6009	Reactive groups: 0

Topological Properties
Globularity: 0.0934308	Sterimol/B1: 3.66799	Sterimol/B2: 4.26969	Sterimol/B3: 4.77295
Sterimol/B4: 7.61626	Sterimol/L: 16.3725

Surface and Volume Properties
Accessible surface: 656.496	Positive charged surface: 395.586	Negative charged surface: 257.828	Volume: 365.75
Hydrophobic surface: 492.632	Hydrophilic surface: 163.864

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.