MMsINC Database Search


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MMsINC code: MMs01360405

Type: Neutral
Formula: C₁₇H₁₉N₃O₂S

SMILES:

s1cccc1C(=O)CCC(=O)N1CCN(CC1)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.071 kcal/mol

Physical Properties
Molecular Weight: 329.424 g/mol	logS: -2.25059	SlogP: 2.4548	Reactive groups: 0

Topological Properties
Globularity: 0.0427122	Sterimol/B1: 2.40018	Sterimol/B2: 3.45213	Sterimol/B3: 4.06319
Sterimol/B4: 5.96149	Sterimol/L: 19.2358

Surface and Volume Properties
Accessible surface: 585.122	Positive charged surface: 374.613	Negative charged surface: 210.509	Volume: 311.75
Hydrophobic surface: 500.818	Hydrophilic surface: 84.304

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.