MMsINC Database Search


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MMsINC code: MMs02051392

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S

SMILES:

s1c(nc(C)c1CCNC(=O)c1ccc(OC)cc1)-c1ccccc1

InChI:

InChI=1/C20H20N2O2S/c1-14-18(25-20(22-14)16-6-4-3-5-7-16)12-13-21-19(23)15-8-10-17(24-2)11-9-15/h3-11H,12-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8471 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -5.43236	SlogP: 4.09959	Reactive groups: 0

Topological Properties
Globularity: 0.0389706	Sterimol/B1: 2.18839	Sterimol/B2: 3.81787	Sterimol/B3: 3.86449
Sterimol/B4: 7.22102	Sterimol/L: 22.0514

Surface and Volume Properties
Accessible surface: 642.821	Positive charged surface: 393.806	Negative charged surface: 249.016	Volume: 342
Hydrophobic surface: 573.773	Hydrophilic surface: 69.048

Pharmacophoric Properties
Hydrogen bond donors: 1	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.