MMsINC Database Search


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MMsINC code: MMs00566731

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S

SMILES:

S(CC(=O)NC(C(OC)=O)c1ccccc1)c1ncccc1

InChI:

InChI=1/C16H16N2O3S/c1-21-16(20)15(12-7-3-2-4-8-12)18-13(19)11-22-14-9-5-6-10-17-14/h2-10,15H,11H2,1H3,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4251 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -3.80804	SlogP: 2.2997	Reactive groups: 0

Topological Properties
Globularity: 0.0607645	Sterimol/B1: 2.25772	Sterimol/B2: 2.52691	Sterimol/B3: 4.61917
Sterimol/B4: 8.32226	Sterimol/L: 16.5925

Surface and Volume Properties
Accessible surface: 586.978	Positive charged surface: 368.53	Negative charged surface: 218.447	Volume: 295.75
Hydrophobic surface: 480.033	Hydrophilic surface: 106.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.