MMsINC Database Search


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MMsINC code: MMs02193343

Type: Neutral
Formula: C₁₆H₁₈N₄OS

SMILES:

S(CC(=O)N(CC)CC)c1nc2[nH]c3c(c2cn1)cccc3

InChI:

InChI=1/C16H18N4OS/c1-3-20(4-2)14(21)10-22-16-17-9-12-11-7-5-6-8-13(11)18-15(12)19-16/h5-9H,3-4,10H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8499 kcal/mol

Physical Properties
Molecular Weight: 314.413 g/mol	logS: -6.00552	SlogP: 3.0716	Reactive groups: 0

Topological Properties
Globularity: 0.0245349	Sterimol/B1: 2.09965	Sterimol/B2: 2.51869	Sterimol/B3: 4.39647
Sterimol/B4: 6.2657	Sterimol/L: 18.6666

Surface and Volume Properties
Accessible surface: 575.381	Positive charged surface: 358.941	Negative charged surface: 204.431	Volume: 299.375
Hydrophobic surface: 412.339	Hydrophilic surface: 163.042

Pharmacophoric Properties
Hydrogen bond donors: 2	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.