MMsINC Database Search


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MMsINC code: MMs02393141

Type: Neutral
Formula: C₁₇H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N\N=C(\CC)/c1ccccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H19N3O3S/c1-3-17(14-7-5-4-6-8-14)19-20-24(22,23)16-11-9-15(10-12-16)18-13(2)21/h4-12,20H,3H2,1-2H3,(H,18,21)/b19-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.148 kcal/mol

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -4.23002	SlogP: 2.7376	Reactive groups: 0

Topological Properties
Globularity: 0.117142	Sterimol/B1: 2.05828	Sterimol/B2: 3.73949	Sterimol/B3: 6.98138
Sterimol/B4: 7.50506	Sterimol/L: 16.6032

Surface and Volume Properties
Accessible surface: 594.795	Positive charged surface: 321.8	Negative charged surface: 272.996	Volume: 319.375
Hydrophobic surface: 438.403	Hydrophilic surface: 156.392

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.