MMsINC Database Search


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MMsINC code: MMs01269591

Type: Neutral
Formula: C₁₆H₁₄N₂O₄S

SMILES:

s1cc(cc1)CC(OCC(=O)N1CC(=O)Nc2c1cccc2)=O

InChI:

InChI=1/C16H14N2O4S/c19-14-8-18(13-4-2-1-3-12(13)17-14)15(20)9-22-16(21)7-11-5-6-23-10-11/h1-6,10H,7-9H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5822 kcal/mol

Physical Properties
Molecular Weight: 330.364 g/mol	logS: -3.7232	SlogP: 1.81907	Reactive groups: 1

Topological Properties
Globularity: 0.0345322	Sterimol/B1: 3.1675	Sterimol/B2: 3.38113	Sterimol/B3: 3.79439
Sterimol/B4: 6.77961	Sterimol/L: 17.7923

Surface and Volume Properties
Accessible surface: 563.654	Positive charged surface: 301.805	Negative charged surface: 261.849	Volume: 289
Hydrophobic surface: 419.565	Hydrophilic surface: 144.089

Pharmacophoric Properties
Hydrogen bond donors: 1	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.