MMsINC Database Search


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MMsINC code: MMs00135775

Type: Neutral
Formula: C₁₂H₁₃N₃OS

SMILES:

S(CC(=O)N)c1nc(c2cc(ccc2n1)C)C

InChI:

InChI=1/C12H13N3OS/c1-7-3-4-10-9(5-7)8(2)14-12(15-10)17-6-11(13)16/h3-5H,6H2,1-2H3,(H2,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9821 kcal/mol

Physical Properties
Molecular Weight: 247.322 g/mol	logS: -4.82343	SlogP: 1.82404	Reactive groups: 0

Topological Properties
Globularity: 0.0126595	Sterimol/B1: 2.37697	Sterimol/B2: 2.51223	Sterimol/B3: 3.13457
Sterimol/B4: 6.87382	Sterimol/L: 14.8273

Surface and Volume Properties
Accessible surface: 472.558	Positive charged surface: 279.88	Negative charged surface: 187.367	Volume: 231.875
Hydrophobic surface: 292.058	Hydrophilic surface: 180.5

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.