MMsINC Database Search


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MMsINC code: MMs02029332

Type: Neutral
Formula: C₁₂H₁₃N₃O₂S

SMILES:

S(CC(=O)N)c1nccn1-c1ccccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.501 kcal/mol

Physical Properties
Molecular Weight: 263.321 g/mol	logS: -3.65905	SlogP: 1.4583	Reactive groups: 0

Topological Properties
Globularity: 0.176937	Sterimol/B1: 2.20649	Sterimol/B2: 2.2757	Sterimol/B3: 5.79597
Sterimol/B4: 7.80688	Sterimol/L: 13.3417

Surface and Volume Properties
Accessible surface: 487.04	Positive charged surface: 338.028	Negative charged surface: 149.012	Volume: 242
Hydrophobic surface: 324.778	Hydrophilic surface: 162.262

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.