MMsINC Database Search


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MMsINC code: MMs00834025

Type: Neutral
Formula: C₁₃H₁₄N₂OS

SMILES:

S1C(Cc2ccccc2)C(C)=C(C(=O)N)C1=N

InChI:

InChI=1/C13H14N2OS/c1-8-10(7-9-5-3-2-4-6-9)17-13(15)11(8)12(14)16/h2-6,10,15H,7H2,1H3,(H2,14,16)/b15-13-/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9704 kcal/mol

Physical Properties
Molecular Weight: 246.334 g/mol	logS: -3.95962	SlogP: 2.12354	Reactive groups: 0

Topological Properties
Globularity: 0.0668855	Sterimol/B1: 2.10566	Sterimol/B2: 2.82191	Sterimol/B3: 3.22047
Sterimol/B4: 7.03409	Sterimol/L: 14.0026

Surface and Volume Properties
Accessible surface: 458.681	Positive charged surface: 257.79	Negative charged surface: 200.892	Volume: 235.125
Hydrophobic surface: 271.159	Hydrophilic surface: 187.522

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00834026
CHEMDIV-ZINC00125483