MMsINC Database Search


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MMsINC code: MMs00398049

Type: Neutral
Formula: C₁₇H₂₁N₃O₂S

SMILES:

s1cccc1CNCC(=O)Nc1ccccc1N1CCOCC1

InChI:

InChI=1/C17H21N3O2S/c21-17(13-18-12-14-4-3-11-23-14)19-15-5-1-2-6-16(15)20-7-9-22-10-8-20/h1-6,11,18H,7-10,12-13H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.007 kcal/mol

Physical Properties
Molecular Weight: 331.44 g/mol	logS: -3.14737	SlogP: 2.5794	Reactive groups: 0

Topological Properties
Globularity: 0.0615002	Sterimol/B1: 2.52938	Sterimol/B2: 3.48755	Sterimol/B3: 3.82663
Sterimol/B4: 8.03161	Sterimol/L: 16.766

Surface and Volume Properties
Accessible surface: 603.409	Positive charged surface: 399.951	Negative charged surface: 203.458	Volume: 316.75
Hydrophobic surface: 522.387	Hydrophilic surface: 81.022

Pharmacophoric Properties
Hydrogen bond donors: 2	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.