MMsINC Database Search


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MMsINC code: MMs01976249

Type: Neutral
Formula: C₁₁H₁₁N₃OS

SMILES:

S(CCc1ccccc1)C1=NC(=O)C=NN1

InChI:

InChI=1/C11H11N3OS/c15-10-8-12-14-11(13-10)16-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2248 kcal/mol

Physical Properties
Molecular Weight: 233.295 g/mol	logS: -3.51048	SlogP: 1.43387	Reactive groups: 0

Topological Properties
Globularity: 0.0847866	Sterimol/B1: 3.49377	Sterimol/B2: 3.61701	Sterimol/B3: 3.62105
Sterimol/B4: 5.02981	Sterimol/L: 14.0992

Surface and Volume Properties
Accessible surface: 453.389	Positive charged surface: 252.5	Negative charged surface: 200.889	Volume: 214.625
Hydrophobic surface: 265.445	Hydrophilic surface: 187.944

Pharmacophoric Properties
Hydrogen bond donors: 1	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.