MMsINC Database Search


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MMsINC code: MMs02111846

Type: Neutral
Formula: C₁₆H₁₆N₂O₄S

SMILES:

s1cccc1C(OCCNC(=O)CNC(=O)c1ccccc1)=O

InChI:

InChI=1/C16H16N2O4S/c19-14(11-18-15(20)12-5-2-1-3-6-12)17-8-9-22-16(21)13-7-4-10-23-13/h1-7,10H,8-9,11H2,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9047 kcal/mol

Physical Properties
Molecular Weight: 332.38 g/mol	logS: -3.68632	SlogP: 1.4511	Reactive groups: 0

Topological Properties
Globularity: 0.0300712	Sterimol/B1: 2.68179	Sterimol/B2: 4.00195	Sterimol/B3: 4.76392
Sterimol/B4: 5.21567	Sterimol/L: 19.826

Surface and Volume Properties
Accessible surface: 611.8	Positive charged surface: 330.876	Negative charged surface: 280.924	Volume: 303.5
Hydrophobic surface: 478.14	Hydrophilic surface: 133.66

Pharmacophoric Properties
Hydrogen bond donors: 2	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.