MMsINC Database Search


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MMsINC code: MMs01604898

Type: Neutral
Formula: C₁₆H₁₈N₄OS

SMILES:

S(CC(=O)N(CCC#N)C)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C16H18N4OS/c1-19(10-6-9-17)15(21)12-22-16-18-11-14(20(16)2)13-7-4-3-5-8-13/h3-5,7-8,11H,6,10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3898 kcal/mol

Physical Properties
Molecular Weight: 314.413 g/mol	logS: -4.2273	SlogP: 2.91048	Reactive groups: 0

Topological Properties
Globularity: 0.0166582	Sterimol/B1: 1.98535	Sterimol/B2: 2.25941	Sterimol/B3: 3.41482
Sterimol/B4: 6.04588	Sterimol/L: 20.3276

Surface and Volume Properties
Accessible surface: 577.828	Positive charged surface: 387.091	Negative charged surface: 190.736	Volume: 305.125
Hydrophobic surface: 420.237	Hydrophilic surface: 157.591

Pharmacophoric Properties
Hydrogen bond donors: 0	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.