MMsINC Database Search


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MMsINC code: MMs01260319

Type: Neutral
Formula: C₁₂H₁₄N₂OS

SMILES:

S(CC(C)C)C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C12H14N2OS/c1-8(2)7-16-12-13-10-6-4-3-5-9(10)11(15)14-12/h3-6,8H,7H2,1-2H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.72148 kcal/mol

Physical Properties
Molecular Weight: 234.323 g/mol	logS: -3.97004	SlogP: 2.8067	Reactive groups: 0

Topological Properties
Globularity: 0.0328506	Sterimol/B1: 2.38613	Sterimol/B2: 3.64163	Sterimol/B3: 3.95622
Sterimol/B4: 5.27717	Sterimol/L: 13.9517

Surface and Volume Properties
Accessible surface: 453.971	Positive charged surface: 275.816	Negative charged surface: 178.156	Volume: 227.125
Hydrophobic surface: 301.624	Hydrophilic surface: 152.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.