MMsINC Database Search


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MMsINC code: MMs01676383

Type: Neutral
Formula: C₂₁H₂₀N₂O₂S

SMILES:

s1ccc(-c2ccccc2)c1C(=O)Nc1ccccc1N1CCOCC1

InChI:

InChI=1/C21H20N2O2S/c24-21(20-17(10-15-26-20)16-6-2-1-3-7-16)22-18-8-4-5-9-19(18)23-11-13-25-14-12-23/h1-10,15H,11-14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.362 kcal/mol

Physical Properties
Molecular Weight: 364.469 g/mol	logS: -5.80681	SlogP: 4.504	Reactive groups: 0

Topological Properties
Globularity: 0.0846045	Sterimol/B1: 3.43649	Sterimol/B2: 4.19344	Sterimol/B3: 4.20815
Sterimol/B4: 7.97357	Sterimol/L: 15.5568

Surface and Volume Properties
Accessible surface: 612.011	Positive charged surface: 379.027	Negative charged surface: 232.984	Volume: 346.75
Hydrophobic surface: 575.812	Hydrophilic surface: 36.199

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.