MMsINC Database Search


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MMsINC code: MMs00635476

Type: Neutral
Formula: C₁₄H₁₁N₃OS

SMILES:

SC1=Nc2c(cccc2)C(=O)N1Nc1ccccc1

InChI:

InChI=1/C14H11N3OS/c18-13-11-8-4-5-9-12(11)15-14(19)17(13)16-10-6-2-1-3-7-10/h1-9,16H,(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7592 kcal/mol

Physical Properties
Molecular Weight: 269.328 g/mol	logS: -4.65103	SlogP: 3.0868	Reactive groups: 0

Topological Properties
Globularity: 0.108586	Sterimol/B1: 2.81671	Sterimol/B2: 4.18178	Sterimol/B3: 4.72267
Sterimol/B4: 4.93401	Sterimol/L: 14.393

Surface and Volume Properties
Accessible surface: 470.279	Positive charged surface: 244.769	Negative charged surface: 225.509	Volume: 245.875
Hydrophobic surface: 362.183	Hydrophilic surface: 108.096

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.