MMsINC Database Search


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MMsINC code: MMs03107728

Type: Neutral
Formula: C₁₆H₁₆N₄O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1cc2c(ncnc2NC)cc1)C

InChI:

InChI=1/C16H16N4O2S/c1-17-16-14-9-12(6-7-15(14)18-10-19-16)11-4-3-5-13(8-11)20-23(2,21)22/h3-10,20H,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5559 kcal/mol

Physical Properties
Molecular Weight: 328.396 g/mol	logS: -4.5065	SlogP: 2.71	Reactive groups: 0

Topological Properties
Globularity: 0.0405486	Sterimol/B1: 2.75523	Sterimol/B2: 3.20985	Sterimol/B3: 3.4727
Sterimol/B4: 7.32301	Sterimol/L: 16.1903

Surface and Volume Properties
Accessible surface: 556.276	Positive charged surface: 331.016	Negative charged surface: 207.348	Volume: 294.375
Hydrophobic surface: 380.958	Hydrophilic surface: 175.318

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.