MMsINC Database Search


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MMsINC code: MMs02024460

Type: Neutral
Formula: C₁₆H₁₄FN₃O₂S₂

SMILES:

s1cc(nc1-c1cccnc1)CCNS(=O)(=O)c1ccc(F)cc1

InChI:

InChI=1/C16H14FN3O2S2/c17-13-3-5-15(6-4-13)24(21,22)19-9-7-14-11-23-16(20-14)12-2-1-8-18-10-12/h1-6,8,10-11,19H,7,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0059 kcal/mol

Physical Properties
Molecular Weight: 363.437 g/mol	logS: -3.79728	SlogP: 2.86517	Reactive groups: 0

Topological Properties
Globularity: 0.0603112	Sterimol/B1: 3.41315	Sterimol/B2: 3.54031	Sterimol/B3: 4.37759
Sterimol/B4: 7.34917	Sterimol/L: 15.0242

Surface and Volume Properties
Accessible surface: 586.671	Positive charged surface: 314.303	Negative charged surface: 272.367	Volume: 308.25
Hydrophobic surface: 476.658	Hydrophilic surface: 110.013

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.