MMsINC Database Search


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MMsINC code: MMs01451627

Type: Neutral
Formula: C₁₆H₁₆N₂O₄S

SMILES:

S(C)c1ncccc1C(OCC(=O)Nc1ccc(OC)cc1)=O

InChI:

InChI=1/C16H16N2O4S/c1-21-12-7-5-11(6-8-12)18-14(19)10-22-16(20)13-4-3-9-17-15(13)23-2/h3-9H,10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1227 kcal/mol

Physical Properties
Molecular Weight: 332.38 g/mol	logS: -3.88794	SlogP: 2.6076	Reactive groups: 0

Topological Properties
Globularity: 0.0119975	Sterimol/B1: 2.54154	Sterimol/B2: 3.23577	Sterimol/B3: 4.63503
Sterimol/B4: 4.70673	Sterimol/L: 19.8192

Surface and Volume Properties
Accessible surface: 595.159	Positive charged surface: 397.943	Negative charged surface: 197.217	Volume: 300.5
Hydrophobic surface: 466.387	Hydrophilic surface: 128.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.