MMsINC Database Search


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MMsINC code: MMs01662125

Type: Neutral
Formula: C₁₆H₁₆N₂O₄S

SMILES:

s1cccc1CNC(=O)COC(=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H16N2O4S/c1-11(19)18-13-6-4-12(5-7-13)16(21)22-10-15(20)17-9-14-3-2-8-23-14/h2-8H,9-10H2,1H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6716 kcal/mol

Physical Properties
Molecular Weight: 332.38 g/mol	logS: -3.7232	SlogP: 2.4461	Reactive groups: 0

Topological Properties
Globularity: 0.0150445	Sterimol/B1: 2.44426	Sterimol/B2: 3.45154	Sterimol/B3: 3.76996
Sterimol/B4: 6.12995	Sterimol/L: 21.1243

Surface and Volume Properties
Accessible surface: 607.481	Positive charged surface: 340.882	Negative charged surface: 266.598	Volume: 300.625
Hydrophobic surface: 459.091	Hydrophilic surface: 148.39

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.