MMsINC Database Search


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MMsINC code: MMs02213146

Type: Neutral
Formula: C₁₃H₁₂N₄OS

SMILES:

S(Cc1ccc(OC)cc1)c1ncnc2[nH]cnc12

InChI:

InChI=1/C13H12N4OS/c1-18-10-4-2-9(3-5-10)6-19-13-11-12(15-7-14-11)16-8-17-13/h2-5,7-8H,6H2,1H3,(H,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2499 kcal/mol

Physical Properties
Molecular Weight: 272.332 g/mol	logS: -4.62288	SlogP: 2.9202	Reactive groups: 0

Topological Properties
Globularity: 0.055136	Sterimol/B1: 2.90162	Sterimol/B2: 3.76344	Sterimol/B3: 4.52209
Sterimol/B4: 5.3489	Sterimol/L: 16.8815

Surface and Volume Properties
Accessible surface: 501.496	Positive charged surface: 363.854	Negative charged surface: 137.641	Volume: 248.375
Hydrophobic surface: 345.795	Hydrophilic surface: 155.701

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.