MMsINC Database Search


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MMsINC code: MMs00096715

Type: Neutral
Formula: C₁₃H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C13H19N3O3S/c1-11(17)14-12-3-5-13(6-4-12)20(18,19)16-9-7-15(2)8-10-16/h3-6H,7-10H2,1-2H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3647 kcal/mol

Physical Properties
Molecular Weight: 297.379 g/mol	logS: -1.55462	SlogP: 0.5811	Reactive groups: 0

Topological Properties
Globularity: 0.0572154	Sterimol/B1: 2.57062	Sterimol/B2: 3.36008	Sterimol/B3: 4.32087
Sterimol/B4: 5.00918	Sterimol/L: 16.8487

Surface and Volume Properties
Accessible surface: 519.861	Positive charged surface: 366.03	Negative charged surface: 153.832	Volume: 271
Hydrophobic surface: 411.915	Hydrophilic surface: 107.946

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00096716
ASINEX-ZINC00239279