MMsINC Database Search


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MMsINC code: MMs00078336

Type: Neutral
Formula: C₁₃H₁₃N₃O₃S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C13H13N3O3S/c1-10(17)15-11-5-7-12(8-6-11)20(18,19)16-13-4-2-3-9-14-13/h2-9H,1H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9501 kcal/mol

Physical Properties
Molecular Weight: 291.331 g/mol	logS: -2.30929	SlogP: 1.8408	Reactive groups: 0

Topological Properties
Globularity: 0.080721	Sterimol/B1: 2.89155	Sterimol/B2: 3.78822	Sterimol/B3: 4.49507
Sterimol/B4: 6.26777	Sterimol/L: 14.9097

Surface and Volume Properties
Accessible surface: 493.292	Positive charged surface: 277.522	Negative charged surface: 215.77	Volume: 252.75
Hydrophobic surface: 350.065	Hydrophilic surface: 143.227

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.