MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00077485

Type: Neutral
Formula: C₁₂H₁₂N₄O₃S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.68848 kcal/mol

Physical Properties
Molecular Weight: 292.319 g/mol	logS: -2.76077	SlogP: 1.2358	Reactive groups: 0

Topological Properties
Globularity: 0.0650887	Sterimol/B1: 2.79163	Sterimol/B2: 3.71967	Sterimol/B3: 4.25019
Sterimol/B4: 6.29054	Sterimol/L: 15.0863

Surface and Volume Properties
Accessible surface: 485.918	Positive charged surface: 292.075	Negative charged surface: 193.843	Volume: 247
Hydrophobic surface: 320.476	Hydrophilic surface: 165.442

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.