MMsINC Database Search


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MMsINC code: MMs00070304

Type: Neutral
Formula: C₁₃H₁₅N₅OS

SMILES:

S(CC(=O)Nc1cc(ccc1)C)c1nc(N)cc(n1)N

InChI:

InChI=1/C13H15N5OS/c1-8-3-2-4-9(5-8)16-12(19)7-20-13-17-10(14)6-11(15)18-13/h2-6H,7H2,1H3,(H,16,19)(H4,14,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4889 kcal/mol

Physical Properties
Molecular Weight: 289.363 g/mol	logS: -4.44551	SlogP: 1.68022	Reactive groups: 0

Topological Properties
Globularity: 0.0152502	Sterimol/B1: 2.25092	Sterimol/B2: 3.22458	Sterimol/B3: 3.41331
Sterimol/B4: 5.51729	Sterimol/L: 17.779

Surface and Volume Properties
Accessible surface: 536.807	Positive charged surface: 342.143	Negative charged surface: 194.664	Volume: 263.875
Hydrophobic surface: 276.74	Hydrophilic surface: 260.067

Pharmacophoric Properties
Hydrogen bond donors: 3	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.