MMsINC Database Search


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MMsINC code: MMs00582883

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S

SMILES:

s1cccc1C(=O)N1CC(=O)N(c2c1cccc2)CC(OCC)=O

InChI:

InChI=1/C17H16N2O4S/c1-2-23-16(21)11-18-12-6-3-4-7-13(12)19(10-15(18)20)17(22)14-8-5-9-24-14/h3-9H,2,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.228 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -4.03587	SlogP: 2.3046	Reactive groups: 1

Topological Properties
Globularity: 0.107137	Sterimol/B1: 2.79527	Sterimol/B2: 3.00471	Sterimol/B3: 4.5905
Sterimol/B4: 8.2067	Sterimol/L: 15.9233

Surface and Volume Properties
Accessible surface: 566.133	Positive charged surface: 317.432	Negative charged surface: 248.701	Volume: 305.375
Hydrophobic surface: 440.535	Hydrophilic surface: 125.598

Pharmacophoric Properties
Hydrogen bond donors: 0	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.