MMsINC Database Search


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MMsINC code: MMs01515766

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)NC(CC)C)=O

InChI:

InChI=1/C20H20N2O3S/c1-3-13(2)21-19(23)12-25-20(24)15-11-17(18-9-6-10-26-18)22-16-8-5-4-7-14(15)16/h4-11,13H,3,12H2,1-2H3,(H,21,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5758 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -5.40164	SlogP: 4.0348	Reactive groups: 0

Topological Properties
Globularity: 0.0380684	Sterimol/B1: 1.97666	Sterimol/B2: 5.59808	Sterimol/B3: 6.31328
Sterimol/B4: 7.64731	Sterimol/L: 16.772

Surface and Volume Properties
Accessible surface: 652.73	Positive charged surface: 369.683	Negative charged surface: 277.429	Volume: 348.5
Hydrophobic surface: 520.821	Hydrophilic surface: 131.909

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.