MMsINC Database Search


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MMsINC code: MMs01457222

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

s1c2c(nc1-c1ccccc1C(OCC(=O)NCC(C)C)=O)cccc2

InChI:

InChI=1/C20H20N2O3S/c1-13(2)11-21-18(23)12-25-20(24)15-8-4-3-7-14(15)19-22-16-9-5-6-10-17(16)26-19/h3-10,13H,11-12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8625 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -6.0407	SlogP: 3.8923	Reactive groups: 0

Topological Properties
Globularity: 0.03572	Sterimol/B1: 2.42836	Sterimol/B2: 4.89253	Sterimol/B3: 4.98466
Sterimol/B4: 8.52958	Sterimol/L: 17.1058

Surface and Volume Properties
Accessible surface: 659.454	Positive charged surface: 395.856	Negative charged surface: 263.598	Volume: 351.5
Hydrophobic surface: 537.193	Hydrophilic surface: 122.261

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.