MMsINC Database Search


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MMsINC code: MMs00120846

Type: Neutral
Formula: C₁₂H₁₄FN₃O₂S₂

SMILES:

s1c(nnc1NS(=O)(=O)c1ccc(F)cc1)C(C)(C)C

InChI:

InChI=1/C12H14FN3O2S2/c1-12(2,3)10-14-15-11(19-10)16-20(17,18)9-6-4-8(13)5-7-9/h4-7H,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3669 kcal/mol

Physical Properties
Molecular Weight: 315.393 g/mol	logS: -3.87751	SlogP: 2.7755	Reactive groups: 0

Topological Properties
Globularity: 0.101782	Sterimol/B1: 2.65564	Sterimol/B2: 4.67445	Sterimol/B3: 4.86132
Sterimol/B4: 4.90898	Sterimol/L: 13.4959

Surface and Volume Properties
Accessible surface: 507.512	Positive charged surface: 248.706	Negative charged surface: 258.806	Volume: 261.5
Hydrophobic surface: 342.529	Hydrophilic surface: 164.983

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.