MMsINC Database Search


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MMsINC code: MMs00085629

Type: Ionized
Formula: C₁₄H₁₄N₃O₂S-

SMILES:

S(CC(=O)[O-])c1nnc(n1CC(C)=C)-c1ccccc1

InChI:

InChI=1/C14H15N3O2S/c1-10(2)8-17-13(11-6-4-3-5-7-11)15-16-14(17)20-9-12(18)19/h3-7H,1,8-9H2,2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8997 kcal/mol

Physical Properties
Molecular Weight: 288.351 g/mol	logS: -4.95566	SlogP: 1.6296	Reactive groups: 0

Topological Properties
Globularity: 0.125646	Sterimol/B1: 2.79498	Sterimol/B2: 3.07536	Sterimol/B3: 4.60564
Sterimol/B4: 6.30766	Sterimol/L: 15.3482

Surface and Volume Properties
Accessible surface: 509.345	Positive charged surface: 250.741	Negative charged surface: 258.604	Volume: 272.875
Hydrophobic surface: 316.021	Hydrophilic surface: 193.324

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

search links for this molecule:

Parent related molecule:

MMs00085628
ASINEX-ZINC00178625