MMsINC Database Search


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MMsINC code: MMs01604916

Type: Neutral
Formula: C₁₇H₂₂N₄O₂S

SMILES:

S(CC(=O)NC(=O)NC(C)(C)C)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C17H22N4O2S/c1-17(2,3)20-15(23)19-14(22)11-24-16-18-10-13(21(16)4)12-8-6-5-7-9-12/h5-10H,11H2,1-4H3,(H2,19,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9869 kcal/mol

Physical Properties
Molecular Weight: 346.455 g/mol	logS: -5.28416	SlogP: 3.1627	Reactive groups: 0

Topological Properties
Globularity: 0.0162274	Sterimol/B1: 2.2936	Sterimol/B2: 3.50907	Sterimol/B3: 4.59371
Sterimol/B4: 4.92267	Sterimol/L: 21.2998

Surface and Volume Properties
Accessible surface: 624.568	Positive charged surface: 416.595	Negative charged surface: 207.973	Volume: 332.625
Hydrophobic surface: 438.155	Hydrophilic surface: 186.413

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.