MMsINC Database Search


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MMsINC code: MMs02678953

Type: Neutral
Formula: C₁₆H₁₆N₆OS

SMILES:

S(CC(=O)N1c2c(CC1C)cccc2)c1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C16H16N6OS/c1-9-6-10-4-2-3-5-11(10)22(9)12(23)7-24-16-20-13-14(17)18-8-19-15(13)21-16/h2-5,8-9H,6-7H2,1H3,(H3,17,18,19,20,21)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5342 kcal/mol

Physical Properties
Molecular Weight: 340.411 g/mol	logS: -5.52874	SlogP: 2.00497	Reactive groups: 0

Topological Properties
Globularity: 0.0182538	Sterimol/B1: 2.41845	Sterimol/B2: 2.63761	Sterimol/B3: 3.60795
Sterimol/B4: 7.99643	Sterimol/L: 16.1467

Surface and Volume Properties
Accessible surface: 557.352	Positive charged surface: 363.848	Negative charged surface: 193.504	Volume: 303.375
Hydrophobic surface: 294.681	Hydrophilic surface: 262.671

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.