MMsINC Database Search


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MMsINC code: MMs01606534

Type: Neutral
Formula: C₁₈H₁₆N₂O₄S

SMILES:

s1cccc1CCNC(=O)COC(=O)c1cc(O)nc2c1cccc2

InChI:

InChI=1/C18H16N2O4S/c21-16-10-14(13-5-1-2-6-15(13)20-16)18(23)24-11-17(22)19-8-7-12-4-3-9-25-12/h1-6,9-10H,7-8,11H2,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0864 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -4.11307	SlogP: 2.51757	Reactive groups: 0

Topological Properties
Globularity: 0.014134	Sterimol/B1: 2.54614	Sterimol/B2: 3.42357	Sterimol/B3: 3.79972
Sterimol/B4: 7.66855	Sterimol/L: 20.6525

Surface and Volume Properties
Accessible surface: 626.496	Positive charged surface: 348.935	Negative charged surface: 272.026	Volume: 319.75
Hydrophobic surface: 458.871	Hydrophilic surface: 167.625

Pharmacophoric Properties
Hydrogen bond donors: 2	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.