MMsINC Database Search


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MMsINC code: MMs00902708

Type: Neutral
Formula: C₁₇H₁₉N₃O₂S

SMILES:

s1cc(cc1)C(=O)NCC(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C17H19N3O2S/c21-16(12-18-17(22)14-6-11-23-13-14)20-9-7-19(8-10-20)15-4-2-1-3-5-15/h1-6,11,13H,7-10,12H2,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.212 kcal/mol

Physical Properties
Molecular Weight: 329.424 g/mol	logS: -3.12193	SlogP: 1.8267	Reactive groups: 0

Topological Properties
Globularity: 0.0441863	Sterimol/B1: 2.33264	Sterimol/B2: 3.38399	Sterimol/B3: 4.66682
Sterimol/B4: 4.93672	Sterimol/L: 19.4164

Surface and Volume Properties
Accessible surface: 577.948	Positive charged surface: 324.202	Negative charged surface: 253.746	Volume: 308.25
Hydrophobic surface: 488.687	Hydrophilic surface: 89.261

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.