MMsINC Database Search


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MMsINC code: MMs02609870

Type: Neutral
Formula: C₂₁H₁₃F₃N₄O₂S

SMILES:

S(=O)(=O)(c1cnc(nc1-c1cccnc1)-c1ncccc1)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C21H13F3N4O2S/c22-21(23,24)15-6-3-7-16(11-15)31(29,30)18-13-27-20(17-8-1-2-10-26-17)28-19(18)14-5-4-9-25-12-14/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.514 kcal/mol

Physical Properties
Molecular Weight: 442.421 g/mol	logS: -5.8422	SlogP: 4.7637	Reactive groups: 0

Topological Properties
Globularity: 0.126175	Sterimol/B1: 2.54879	Sterimol/B2: 4.0408	Sterimol/B3: 4.31337
Sterimol/B4: 11.3359	Sterimol/L: 15.7986

Surface and Volume Properties
Accessible surface: 645.502	Positive charged surface: 335.418	Negative charged surface: 309.249	Volume: 362
Hydrophobic surface: 448.299	Hydrophilic surface: 197.203

Pharmacophoric Properties
Hydrogen bond donors: 0	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.