MMsINC Database Search


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MMsINC code: MMs02035460

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S

SMILES:

s1c(C)c(nc1NC(=O)CCc1ccccc1)-c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.953 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -5.52858	SlogP: 4.69839	Reactive groups: 0

Topological Properties
Globularity: 0.0272055	Sterimol/B1: 2.30053	Sterimol/B2: 3.02471	Sterimol/B3: 4.36616
Sterimol/B4: 7.22689	Sterimol/L: 21.9399

Surface and Volume Properties
Accessible surface: 637.056	Positive charged surface: 394.469	Negative charged surface: 242.586	Volume: 338.375
Hydrophobic surface: 560.709	Hydrophilic surface: 76.347

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.