MMsINC Database Search


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MMsINC code: MMs00097080

Type: Neutral
Formula: C₁₂H₁₂N₂OS

SMILES:

s1cccc1C(=O)Nc1nc(cc(c1)C)C

InChI:

InChI=1/C12H12N2OS/c1-8-6-9(2)13-11(7-8)14-12(15)10-4-3-5-16-10/h3-7H,1-2H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5098 kcal/mol

Physical Properties
Molecular Weight: 232.307 g/mol	logS: -3.00197	SlogP: 3.01224	Reactive groups: 0

Topological Properties
Globularity: 0.00964291	Sterimol/B1: 2.37386	Sterimol/B2: 2.52377	Sterimol/B3: 2.58524
Sterimol/B4: 6.87611	Sterimol/L: 14.1361

Surface and Volume Properties
Accessible surface: 459.161	Positive charged surface: 247.187	Negative charged surface: 211.974	Volume: 222.875
Hydrophobic surface: 403.788	Hydrophilic surface: 55.373

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.