MMsINC Database Search


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MMsINC code: MMs01444540

Type: Neutral
Formula: C₁₄H₁₁N₃OS

SMILES:

SC1=Nc2c(cccc2)C(=O)N1c1nc(ccc1)C

InChI:

InChI=1/C14H11N3OS/c1-9-5-4-8-12(15-9)17-13(18)10-6-2-3-7-11(10)16-14(17)19/h2-8H,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1269 kcal/mol

Physical Properties
Molecular Weight: 269.328 g/mol	logS: -4.32025	SlogP: 2.96772	Reactive groups: 0

Topological Properties
Globularity: 0.114404	Sterimol/B1: 2.33782	Sterimol/B2: 3.58908	Sterimol/B3: 5.75919
Sterimol/B4: 6.06612	Sterimol/L: 14.2624

Surface and Volume Properties
Accessible surface: 479.202	Positive charged surface: 258.956	Negative charged surface: 220.245	Volume: 245.25
Hydrophobic surface: 381.362	Hydrophilic surface: 97.84

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.