MMsINC Database Search


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MMsINC code: MMs02250516

Type: Neutral
Formula: C₁₄H₁₆N₂OS

SMILES:

s1c(ccc1C)C(=O)C(CCC#N)(CCC#N)C

InChI:

InChI=1/C14H16N2OS/c1-11-5-6-12(18-11)13(17)14(2,7-3-9-15)8-4-10-16/h5-6H,3-4,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2814 kcal/mol

Physical Properties
Molecular Weight: 260.361 g/mol	logS: -2.69022	SlogP: 3.85309	Reactive groups: 0

Topological Properties
Globularity: 0.163632	Sterimol/B1: 2.53252	Sterimol/B2: 4.08948	Sterimol/B3: 5.14833
Sterimol/B4: 6.18523	Sterimol/L: 14.9895

Surface and Volume Properties
Accessible surface: 482.416	Positive charged surface: 257.463	Negative charged surface: 224.953	Volume: 255.75
Hydrophobic surface: 283.695	Hydrophilic surface: 198.721

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.