MMsINC Database Search


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MMsINC code: MMs03689583

Type: Neutral
Formula: C₁₂H₁₃N₃O₂S

SMILES:

S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccccc1

InChI:

InChI=1/C12H13N3O2S/c1-9-8-12(14-10(2)13-9)15-18(16,17)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.97471 kcal/mol

Physical Properties
Molecular Weight: 263.321 g/mol	logS: -2.56652	SlogP: 1.89424	Reactive groups: 0

Topological Properties
Globularity: 0.166104	Sterimol/B1: 2.56388	Sterimol/B2: 4.04481	Sterimol/B3: 5.38203
Sterimol/B4: 5.65575	Sterimol/L: 12.6513

Surface and Volume Properties
Accessible surface: 462.383	Positive charged surface: 249.179	Negative charged surface: 213.204	Volume: 238.375
Hydrophobic surface: 352.658	Hydrophilic surface: 109.725

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.