MMsINC Database Search


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MMsINC code: MMs00133894

Type: Neutral
Formula: C₁₃H₁₁N₅OS

SMILES:

S(CC(=O)Nc1ccccc1)c1nc(N)c(cn1)C#N

InChI:

InChI=1/C13H11N5OS/c14-6-9-7-16-13(18-12(9)15)20-8-11(19)17-10-4-2-1-3-5-10/h1-5,7H,8H2,(H,17,19)(H2,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9035 kcal/mol

Physical Properties
Molecular Weight: 285.331 g/mol	logS: -4.29038	SlogP: 1.66128	Reactive groups: 0

Topological Properties
Globularity: 0.0105757	Sterimol/B1: 2.55971	Sterimol/B2: 2.61282	Sterimol/B3: 3.34778
Sterimol/B4: 4.31464	Sterimol/L: 18.2633

Surface and Volume Properties
Accessible surface: 519.224	Positive charged surface: 308.072	Negative charged surface: 211.152	Volume: 254.625
Hydrophobic surface: 269.072	Hydrophilic surface: 250.152

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.