MMsINC Database Search


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MMsINC code: MMs00068491

Type: Neutral
Formula: C₁₄H₁₆N₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C14H16N4O3S/c1-9-8-14(16-10(2)15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2461 kcal/mol

Physical Properties
Molecular Weight: 320.373 g/mol	logS: -2.77597	SlogP: 1.85264	Reactive groups: 0

Topological Properties
Globularity: 0.127474	Sterimol/B1: 2.42498	Sterimol/B2: 3.97708	Sterimol/B3: 6.31034
Sterimol/B4: 6.44555	Sterimol/L: 15.8485

Surface and Volume Properties
Accessible surface: 542.02	Positive charged surface: 306.346	Negative charged surface: 235.674	Volume: 282.5
Hydrophobic surface: 378.708	Hydrophilic surface: 163.312

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.