MMsINC Database Search


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MMsINC code: MMs02370084

Type: Neutral
Formula: C₁₂H₁₃N₃O₂S

SMILES:

S(=O)(=O)(Cc1cnc(nc1-c1ccccc1)N)C

InChI:

InChI=1/C12H13N3O2S/c1-18(16,17)8-10-7-14-12(13)15-11(10)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2324 kcal/mol

Physical Properties
Molecular Weight: 263.321 g/mol	logS: -3.09027	SlogP: 1.5368	Reactive groups: 0

Topological Properties
Globularity: 0.164203	Sterimol/B1: 2.30299	Sterimol/B2: 3.1654	Sterimol/B3: 3.9722
Sterimol/B4: 8.06019	Sterimol/L: 11.5542

Surface and Volume Properties
Accessible surface: 457.704	Positive charged surface: 281.725	Negative charged surface: 173.484	Volume: 235.75
Hydrophobic surface: 295.346	Hydrophilic surface: 162.358

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.