MMsINC Database Search


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MMsINC code: MMs00106875

Type: Neutral
Formula: C₁₆H₂₀N₄O₃S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)C(CC)(C)C)cc1

InChI:

InChI=1/C16H20N4O3S/c1-4-16(2,3)14(21)19-12-6-8-13(9-7-12)24(22,23)20-15-17-10-5-11-18-15/h5-11H,4H2,1-3H3,(H,19,21)(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8875 kcal/mol

Physical Properties
Molecular Weight: 348.427 g/mol	logS: -3.8813	SlogP: 2.6521	Reactive groups: 0

Topological Properties
Globularity: 0.0565749	Sterimol/B1: 3.36843	Sterimol/B2: 4.09479	Sterimol/B3: 5.00589
Sterimol/B4: 5.2658	Sterimol/L: 17.4702

Surface and Volume Properties
Accessible surface: 577.504	Positive charged surface: 360.234	Negative charged surface: 217.27	Volume: 316.25
Hydrophobic surface: 385.262	Hydrophilic surface: 192.242

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.