MMsINC Database Search


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MMsINC code: MMs00748675

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

SMILES:

S=C(Nc1ccccc1C(O)=O)NC(=O)c1ccc(OCCC)cc1

InChI:

InChI=1/C18H18N2O4S/c1-2-11-24-13-9-7-12(8-10-13)16(21)20-18(25)19-15-6-4-3-5-14(15)17(22)23/h3-10H,2,11H2,1H3,(H,22,23)(H2,19,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.441 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -5.36712	SlogP: 3.3004	Reactive groups: 0

Topological Properties
Globularity: 0.0175644	Sterimol/B1: 2.51435	Sterimol/B2: 3.33903	Sterimol/B3: 3.76283
Sterimol/B4: 6.60593	Sterimol/L: 20.3285

Surface and Volume Properties
Accessible surface: 623.738	Positive charged surface: 368.456	Negative charged surface: 255.282	Volume: 325
Hydrophobic surface: 411.416	Hydrophilic surface: 212.322

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00748676
CHEMBRIDGE-ZINC02997912