MMsINC Database Search


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MMsINC code: MMs00725202

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S

SMILES:

S(CCCOc1ccc(OCc2ccccc2)cc1)c1ncccn1

InChI:

InChI=1/C20H20N2O2S/c1-2-6-17(7-3-1)16-24-19-10-8-18(9-11-19)23-14-5-15-25-20-21-12-4-13-22-20/h1-4,6-13H,5,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8579 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -5.77565	SlogP: 4.8832	Reactive groups: 0

Topological Properties
Globularity: 0.0200483	Sterimol/B1: 3.56502	Sterimol/B2: 3.61749	Sterimol/B3: 3.61756
Sterimol/B4: 6.63295	Sterimol/L: 23.0247

Surface and Volume Properties
Accessible surface: 674.533	Positive charged surface: 427.88	Negative charged surface: 246.654	Volume: 349.25
Hydrophobic surface: 592.6	Hydrophilic surface: 81.933

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.