MMsINC Database Search


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MMsINC code: MMs01391313

Type: Neutral
Formula: C₂₀H₁₈FN₃O₅S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(NC(=O)CNC(=O)c2ccccc2F)cc1

InChI:

InChI=1/C20H18FN3O5S/c21-18-6-2-1-5-17(18)20(26)22-13-19(25)24-14-7-9-16(10-8-14)30(27,28)23-12-15-4-3-11-29-15/h1-11,23H,12-13H2,(H,22,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7416 kcal/mol

Physical Properties
Molecular Weight: 431.444 g/mol	logS: -5.17987	SlogP: 2.5321	Reactive groups: 0

Topological Properties
Globularity: 0.0399582	Sterimol/B1: 2.78526	Sterimol/B2: 4.35196	Sterimol/B3: 5.02703
Sterimol/B4: 6.11775	Sterimol/L: 23.2574

Surface and Volume Properties
Accessible surface: 694.351	Positive charged surface: 353.875	Negative charged surface: 340.476	Volume: 367.75
Hydrophobic surface: 505.65	Hydrophilic surface: 188.701

Pharmacophoric Properties
Hydrogen bond donors: 3	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.