MMsINC Database Search


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MMsINC code: MMs01033583

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

s1c2cc(ccc2nc1N1CCC(CC1)C)C(=O)NCc1occc1

InChI:

InChI=1/C19H21N3O2S/c1-13-6-8-22(9-7-13)19-21-16-5-4-14(11-17(16)25-19)18(23)20-12-15-3-2-10-24-15/h2-5,10-11,13H,6-9,12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8149 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -5.53411	SlogP: 4.322	Reactive groups: 0

Topological Properties
Globularity: 0.0193501	Sterimol/B1: 3.20651	Sterimol/B2: 3.22596	Sterimol/B3: 3.51036
Sterimol/B4: 5.03561	Sterimol/L: 20.5803

Surface and Volume Properties
Accessible surface: 630.248	Positive charged surface: 387.187	Negative charged surface: 243.061	Volume: 338.625
Hydrophobic surface: 513.072	Hydrophilic surface: 117.176

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.