MMsINC Database Search


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MMsINC code: MMs01688763

Type: Neutral
Formula: C₂₄H₂₂N₂OS

SMILES:

s1c2c(nc1CCCC(=O)NC(c1ccccc1)c1ccccc1)cccc2

InChI:

InChI=1/C24H22N2OS/c27-22(16-9-17-23-25-20-14-7-8-15-21(20)28-23)26-24(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-8,10-15,24H,9,16-17H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4265 kcal/mol

Physical Properties
Molecular Weight: 386.519 g/mol	logS: -5.7289	SlogP: 5.62027	Reactive groups: 0

Topological Properties
Globularity: 0.0686532	Sterimol/B1: 2.51449	Sterimol/B2: 3.84126	Sterimol/B3: 4.15075
Sterimol/B4: 8.64321	Sterimol/L: 19.7208

Surface and Volume Properties
Accessible surface: 698.464	Positive charged surface: 392.124	Negative charged surface: 306.34	Volume: 383.5
Hydrophobic surface: 647.323	Hydrophilic surface: 51.141

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.