MMsINC Database Search


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MMsINC code: MMs00121387

Type: Neutral
Formula: C₁₃H₁₃N₃O₂S

SMILES:

S(CC(=O)N)C1=Nc2c(cccc2)C(=O)N1CC=C

InChI:

InChI=1/C13H13N3O2S/c1-2-7-16-12(18)9-5-3-4-6-10(9)15-13(16)19-8-11(14)17/h2-6H,1,7-8H2,(H2,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7294 kcal/mol

Physical Properties
Molecular Weight: 275.332 g/mol	logS: -3.90809	SlogP: 1.5344	Reactive groups: 0

Topological Properties
Globularity: 0.048799	Sterimol/B1: 2.097	Sterimol/B2: 2.41998	Sterimol/B3: 3.7029
Sterimol/B4: 8.56206	Sterimol/L: 13.6965

Surface and Volume Properties
Accessible surface: 485.75	Positive charged surface: 295.56	Negative charged surface: 190.19	Volume: 251
Hydrophobic surface: 266.868	Hydrophilic surface: 218.882

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.