MMsINC Database Search


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MMsINC code: MMs02230128

Type: Neutral
Formula: C₁₃H₁₂N₂S

SMILES:

S(CC=C)c1nc(ncc1)-c1ccccc1

InChI:

InChI=1/C13H12N2S/c1-2-10-16-12-8-9-14-13(15-12)11-6-4-3-5-7-11/h2-9H,1,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3418 kcal/mol

Physical Properties
Molecular Weight: 228.319 g/mol	logS: -4.80229	SlogP: 3.4217	Reactive groups: 0

Topological Properties
Globularity: 0.0237444	Sterimol/B1: 2.35603	Sterimol/B2: 3.08859	Sterimol/B3: 3.31633
Sterimol/B4: 7.62786	Sterimol/L: 13.9785

Surface and Volume Properties
Accessible surface: 461.63	Positive charged surface: 254.167	Negative charged surface: 202.056	Volume: 228.75
Hydrophobic surface: 347.2	Hydrophilic surface: 114.43

Pharmacophoric Properties
Hydrogen bond donors: 0	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.