MMsINC Database Search


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MMsINC code: MMs01289480

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S

SMILES:

S(CC(OCC)=O)c1nc(cn1-c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C20H20N2O2S/c1-3-24-19(23)14-25-20-21-18(16-7-5-4-6-8-16)13-22(20)17-11-9-15(2)10-12-17/h4-13H,3,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4798 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -6.93459	SlogP: 4.50292	Reactive groups: 1

Topological Properties
Globularity: 0.0309446	Sterimol/B1: 2.94745	Sterimol/B2: 3.24642	Sterimol/B3: 5.83913
Sterimol/B4: 10.1909	Sterimol/L: 16.5288

Surface and Volume Properties
Accessible surface: 655.501	Positive charged surface: 394.253	Negative charged surface: 261.248	Volume: 347.25
Hydrophobic surface: 544.651	Hydrophilic surface: 110.85

Pharmacophoric Properties
Hydrogen bond donors: 0	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.