MMsINC Database Search


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MMsINC code: MMs01649453

Type: Neutral
Formula: C₂₀H₂₀N₂OS

SMILES:

S(CC(=O)NCCCc1ccccc1)c1c2ncccc2ccc1

InChI:

InChI=1/C20H20N2OS/c23-19(21-13-5-9-16-7-2-1-3-8-16)15-24-18-12-4-10-17-11-6-14-22-20(17)18/h1-4,6-8,10-12,14H,5,9,13,15H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1414 kcal/mol

Physical Properties
Molecular Weight: 336.459 g/mol	logS: -5.19853	SlogP: 4.07587	Reactive groups: 0

Topological Properties
Globularity: 0.0214669	Sterimol/B1: 3.61688	Sterimol/B2: 3.6232	Sterimol/B3: 3.79043
Sterimol/B4: 5.69917	Sterimol/L: 21.2956

Surface and Volume Properties
Accessible surface: 639.771	Positive charged surface: 389.887	Negative charged surface: 244.188	Volume: 332.875
Hydrophobic surface: 544.094	Hydrophilic surface: 95.677

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.