MMsINC Database Search


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MMsINC code: MMs00565895

Type: Neutral
Formula: C₁₆H₂₂N₄OS

SMILES:

S(CC(=O)Nc1nccc(c1)C)c1[nH]c(CC(C)C)c(n1)C

InChI:

InChI=1/C16H22N4OS/c1-10(2)7-13-12(4)18-16(19-13)22-9-15(21)20-14-8-11(3)5-6-17-14/h5-6,8,10H,7,9H2,1-4H3,(H,18,19)(H,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6689 kcal/mol

Physical Properties
Molecular Weight: 318.445 g/mol	logS: -4.9947	SlogP: 3.35081	Reactive groups: 0

Topological Properties
Globularity: 0.0220002	Sterimol/B1: 2.9692	Sterimol/B2: 3.56017	Sterimol/B3: 3.60557
Sterimol/B4: 5.54323	Sterimol/L: 20.0551

Surface and Volume Properties
Accessible surface: 609.419	Positive charged surface: 421.113	Negative charged surface: 188.306	Volume: 316.25
Hydrophobic surface: 437.773	Hydrophilic surface: 171.646

Pharmacophoric Properties
Hydrogen bond donors: 3	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.