MMsINC Database Search


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MMsINC code: MMs00134140

Type: Ionized
Formula: C₁₂H₁₂N₃O₂S-

SMILES:

S(CC(=O)[O-])c1nnc(n1C)-c1cc(ccc1)C

InChI:

InChI=1/C12H13N3O2S/c1-8-4-3-5-9(6-8)11-13-14-12(15(11)2)18-7-10(16)17/h3-6H,7H2,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0333 kcal/mol

Physical Properties
Molecular Weight: 262.313 g/mol	logS: -4.9164	SlogP: 0.99172	Reactive groups: 0

Topological Properties
Globularity: 0.0453461	Sterimol/B1: 2.4721	Sterimol/B2: 2.92736	Sterimol/B3: 3.32546
Sterimol/B4: 5.83816	Sterimol/L: 15.7904

Surface and Volume Properties
Accessible surface: 483.529	Positive charged surface: 256.252	Negative charged surface: 227.276	Volume: 237.875
Hydrophobic surface: 316.934	Hydrophilic surface: 166.595

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00134139
ASINEX-ZINC00422175