MMsINC Database Search


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MMsINC code: MMs02393139

Type: Neutral
Formula: C₁₆H₁₇N₃O₃S

SMILES:

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

InChI:

InChI=1/C16H17N3O3S/c1-12(14-6-4-3-5-7-14)18-19-23(21,22)16-10-8-15(9-11-16)17-13(2)20/h3-11,19H,1-2H3,(H,17,20)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.708 kcal/mol

Physical Properties
Molecular Weight: 331.396 g/mol	logS: -4.02825	SlogP: 2.3475	Reactive groups: 0

Topological Properties
Globularity: 0.0847625	Sterimol/B1: 2.45484	Sterimol/B2: 3.96258	Sterimol/B3: 5.65066
Sterimol/B4: 7.2677	Sterimol/L: 16.5214

Surface and Volume Properties
Accessible surface: 578.886	Positive charged surface: 307.212	Negative charged surface: 271.674	Volume: 301.125
Hydrophobic surface: 439.253	Hydrophilic surface: 139.633

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.