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MMsINC code: MMs01723323

Type: Neutral
Formula: C₁₂H₁₃N₃O₂S₃

SMILES:

s1cccc1CNC(=S)Nc1cc(S(=O)(=O)N)ccc1

InChI:

InChI=1/C12H13N3O2S3/c13-20(16,17)11-5-1-3-9(7-11)15-12(18)14-8-10-4-2-6-19-10/h1-7H,8H2,(H2,13,16,17)(H2,14,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9012 kcal/mol

Physical Properties
Molecular Weight: 327.453 g/mol	logS: -4.44601	SlogP: 2.1485	Reactive groups: 0

Topological Properties
Globularity: 0.0395217	Sterimol/B1: 2.53479	Sterimol/B2: 3.0265	Sterimol/B3: 3.95646
Sterimol/B4: 6.24965	Sterimol/L: 17.0352

Surface and Volume Properties
Accessible surface: 539.844	Positive charged surface: 256.258	Negative charged surface: 283.586	Volume: 272.125
Hydrophobic surface: 314.936	Hydrophilic surface: 224.908

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01723324
ENAMINE-ZINC07156605