MMsINC Database Search


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MMsINC code: MMs01258953

Type: Neutral
Formula: C₁₉H₂₁N₃OS

SMILES:

S(CCCC(=O)NCCc1ccccc1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H21N3OS/c23-18(20-13-12-15-7-2-1-3-8-15)11-6-14-24-19-21-16-9-4-5-10-17(16)22-19/h1-5,7-10H,6,11-14H2,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6161 kcal/mol

Physical Properties
Molecular Weight: 339.463 g/mol	logS: -5.51335	SlogP: 3.79407	Reactive groups: 0

Topological Properties
Globularity: 0.0190235	Sterimol/B1: 3.6172	Sterimol/B2: 3.61786	Sterimol/B3: 3.81536
Sterimol/B4: 4.52195	Sterimol/L: 23.1921

Surface and Volume Properties
Accessible surface: 657.599	Positive charged surface: 406.009	Negative charged surface: 251.59	Volume: 335.5
Hydrophobic surface: 520.199	Hydrophilic surface: 137.4

Pharmacophoric Properties
Hydrogen bond donors: 3	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.