MMsINC Database Search


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MMsINC code: MMs00415261

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S

SMILES:

s1c2c(nc1C1CCN(CC1)C(=O)c1ccccc1OC)cccc2

InChI:

InChI=1/C20H20N2O2S/c1-24-17-8-4-2-6-15(17)20(23)22-12-10-14(11-13-22)19-21-16-7-3-5-9-18(16)25-19/h2-9,14H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8416 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -4.24864	SlogP: 4.3247	Reactive groups: 0

Topological Properties
Globularity: 0.101883	Sterimol/B1: 2.1014	Sterimol/B2: 3.4866	Sterimol/B3: 5.24035
Sterimol/B4: 7.07677	Sterimol/L: 17.0523

Surface and Volume Properties
Accessible surface: 610.211	Positive charged surface: 393.908	Negative charged surface: 216.302	Volume: 333.875
Hydrophobic surface: 554.121	Hydrophilic surface: 56.09

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.