MMsINC Database Search


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MMsINC code: MMs02193265

Type: Neutral
Formula: C₁₆H₁₆N₄O₂S

SMILES:

S(=O)(=O)(NC(C)c1nncn1-c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H16N4O2S/c1-13(19-23(21,22)15-10-6-3-7-11-15)16-18-17-12-20(16)14-8-4-2-5-9-14/h2-13,19H,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1831 kcal/mol

Physical Properties
Molecular Weight: 328.396 g/mol	logS: -3.46616	SlogP: 2.4023	Reactive groups: 0

Topological Properties
Globularity: 0.121239	Sterimol/B1: 2.15648	Sterimol/B2: 4.43935	Sterimol/B3: 5.83377
Sterimol/B4: 5.92483	Sterimol/L: 14.1246

Surface and Volume Properties
Accessible surface: 532.951	Positive charged surface: 270.05	Negative charged surface: 262.901	Volume: 297.25
Hydrophobic surface: 396.756	Hydrophilic surface: 136.195

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.