MMsINC Database Search


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MMsINC code: MMs01490733

Type: Neutral
Formula: C₁₇H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H19N3O4S/c1-13(21)18-15-8-10-16(11-9-15)25(23,24)20(2)12-17(22)19-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8846 kcal/mol

Physical Properties
Molecular Weight: 361.422 g/mol	logS: -3.50432	SlogP: 1.9042	Reactive groups: 0

Topological Properties
Globularity: 0.160996	Sterimol/B1: 3.96914	Sterimol/B2: 4.28267	Sterimol/B3: 5.03327
Sterimol/B4: 8.24785	Sterimol/L: 13.3

Surface and Volume Properties
Accessible surface: 596.298	Positive charged surface: 367.757	Negative charged surface: 228.541	Volume: 326.875
Hydrophobic surface: 457.318	Hydrophilic surface: 138.98

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.