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PUBCHEM-ZINC03662717

MMsINC code: MMs03036478

Type: Tautomer
Formula: C₂₀H₁₆N₂O₅S

SMILES:

S1\C(=C\c2ccccc2OCc2ccc(cc2)C(O)=O)\C(=O)N=C1NC(=O)C

InChI:

InChI=1/C20H16N2O5S/c1-12(23)21-20-22-18(24)17(28-20)10-15-4-2-3-5-16(15)27-11-13-6-8-14(9-7-13)19(25)26/h2-10H,11H2,1H3,(H,25,26)(H,21,22,23,24)/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.628 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 396.423 g/mol	logS: -5.36778	SlogP: 3.3366	Reactive groups: 0

Topological Properties
Globularity: 0.0354259	Sterimol/B1: 3.28802	Sterimol/B2: 3.46504	Sterimol/B3: 3.96865
Sterimol/B4: 8.81587	Sterimol/L: 19.2744

Surface and Volume Properties
Accessible surface: 668.152	Positive charged surface: 359.952	Negative charged surface: 308.199	Volume: 349.25
Hydrophobic surface: 408.972	Hydrophilic surface: 259.18

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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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Parent related molecule:

MMs03036477
PUBCHEM-ZINC03662717