MMsINC Database Search


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MMsINC code: MMs02676819

Type: Neutral
Formula: C₁₃H₁₆N₄O₂S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)CC)c1ccc(N)cc1

InChI:

InChI=1/C13H16N4O2S/c1-3-11-8-9(2)15-13(16-11)17-20(18,19)12-6-4-10(14)5-7-12/h4-8H,3,14H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.22146 kcal/mol

Physical Properties
Molecular Weight: 292.363 g/mol	logS: -3.10075	SlogP: 1.73039	Reactive groups: 0

Topological Properties
Globularity: 0.189711	Sterimol/B1: 3.07167	Sterimol/B2: 3.17499	Sterimol/B3: 5.70101
Sterimol/B4: 6.39203	Sterimol/L: 13.9194

Surface and Volume Properties
Accessible surface: 509.036	Positive charged surface: 309.521	Negative charged surface: 199.516	Volume: 264.875
Hydrophobic surface: 323.061	Hydrophilic surface: 185.975

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.