MMsINC Database Search


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MMsINC code: MMs01457203

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

s1c2c(nc1-c1ccccc1C(OCC(=O)NC(CC)C)=O)cccc2

InChI:

InChI=1/C20H20N2O3S/c1-3-13(2)21-18(23)12-25-20(24)15-9-5-4-8-14(15)19-22-16-10-6-7-11-17(16)26-19/h4-11,13H,3,12H2,1-2H3,(H,21,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4994 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -6.16614	SlogP: 4.0348	Reactive groups: 0

Topological Properties
Globularity: 0.0647792	Sterimol/B1: 1.969	Sterimol/B2: 5.03278	Sterimol/B3: 5.62571
Sterimol/B4: 8.23906	Sterimol/L: 16.1684

Surface and Volume Properties
Accessible surface: 651.99	Positive charged surface: 389.8	Negative charged surface: 262.19	Volume: 350.375
Hydrophobic surface: 536.38	Hydrophilic surface: 115.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.