MMsINC Database Search


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MMsINC code: MMs00345601

Type: Neutral
Formula: C₁₆H₁₆N₂O₄S

SMILES:

s1cccc1C(=O)NCC(=O)NCC(OCc1ccccc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6632 kcal/mol

Physical Properties
Molecular Weight: 332.38 g/mol	logS: -3.68632	SlogP: 1.6039	Reactive groups: 1

Topological Properties
Globularity: 0.0225162	Sterimol/B1: 3.13338	Sterimol/B2: 3.61715	Sterimol/B3: 3.61876
Sterimol/B4: 4.87553	Sterimol/L: 21.6383

Surface and Volume Properties
Accessible surface: 617.198	Positive charged surface: 333.411	Negative charged surface: 283.787	Volume: 301.875
Hydrophobic surface: 463.187	Hydrophilic surface: 154.011

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.