MMsINC Database Search


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MMsINC code: MMs00866365

Type: Neutral
Formula: C₁₉H₁₉N₃O₅S

SMILES:

S1(=O)(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C(=O)c2c1cccc2

InChI:

InChI=1/C19H19N3O5S/c23-18(13-22-19(24)16-3-1-2-4-17(16)28(22,25)26)20-14-5-7-15(8-6-14)21-9-11-27-12-10-21/h1-8H,9-13H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.881 kcal/mol

Physical Properties
Molecular Weight: 401.443 g/mol	logS: -4.04179	SlogP: 1.3064	Reactive groups: 0

Topological Properties
Globularity: 0.0578702	Sterimol/B1: 2.64741	Sterimol/B2: 2.79104	Sterimol/B3: 5.59156
Sterimol/B4: 6.19172	Sterimol/L: 18.9535

Surface and Volume Properties
Accessible surface: 637.614	Positive charged surface: 393.002	Negative charged surface: 244.612	Volume: 345.625
Hydrophobic surface: 474.27	Hydrophilic surface: 163.344

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.