MMsINC Database Search


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MMsINC code: MMs00134329

Type: Neutral
Formula: C₁₅H₁₉N₅OS

SMILES:

S(CC(=O)Nc1c(cc(cc1C)C)C)c1nc(N)cc(n1)N

InChI:

InChI=1/C15H19N5OS/c1-8-4-9(2)14(10(3)5-8)20-13(21)7-22-15-18-11(16)6-12(17)19-15/h4-6H,7H2,1-3H3,(H,20,21)(H4,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8026 kcal/mol

Physical Properties
Molecular Weight: 317.417 g/mol	logS: -4.76645	SlogP: 2.29706	Reactive groups: 0

Topological Properties
Globularity: 0.0400654	Sterimol/B1: 2.81577	Sterimol/B2: 3.75116	Sterimol/B3: 3.88398
Sterimol/B4: 5.32192	Sterimol/L: 18.1459

Surface and Volume Properties
Accessible surface: 581.998	Positive charged surface: 376.672	Negative charged surface: 205.326	Volume: 301
Hydrophobic surface: 336.15	Hydrophilic surface: 245.848

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.