MMsINC Database Search


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MMsINC code: MMs00064778

Type: Neutral
Formula: C₁₃H₁₁N₅OS

SMILES:

S(CC(=O)Nc1ncccn1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C13H11N5OS/c19-11(18-12-14-6-3-7-15-12)8-20-13-16-9-4-1-2-5-10(9)17-13/h1-7H,8H2,(H,16,17)(H,14,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4918 kcal/mol

Physical Properties
Molecular Weight: 285.331 g/mol	logS: -4.92875	SlogP: 2.0837	Reactive groups: 0

Topological Properties
Globularity: 0.00221428	Sterimol/B1: 2.37502	Sterimol/B2: 2.37508	Sterimol/B3: 3.96183
Sterimol/B4: 4.0673	Sterimol/L: 18.4517

Surface and Volume Properties
Accessible surface: 523.731	Positive charged surface: 334.909	Negative charged surface: 188.821	Volume: 254.875
Hydrophobic surface: 349.065	Hydrophilic surface: 174.666

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.