MMsINC Database Search


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MMsINC code: MMs00504297

Type: Neutral
Formula: C₁₃H₁₃N₃OS

SMILES:

S(CC(=O)Nc1cc(ccc1)C)c1ncccn1

InChI:

InChI=1/C13H13N3OS/c1-10-4-2-5-11(8-10)16-12(17)9-18-13-14-6-3-7-15-13/h2-8H,9H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2396 kcal/mol

Physical Properties
Molecular Weight: 259.333 g/mol	logS: -4.38123	SlogP: 2.51582	Reactive groups: 0

Topological Properties
Globularity: 0.0140487	Sterimol/B1: 2.31806	Sterimol/B2: 2.43684	Sterimol/B3: 2.93065
Sterimol/B4: 5.73132	Sterimol/L: 16.9937

Surface and Volume Properties
Accessible surface: 496.478	Positive charged surface: 318.025	Negative charged surface: 178.452	Volume: 246.25
Hydrophobic surface: 387.539	Hydrophilic surface: 108.939

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.