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PUBCHEM-ZINC03662717

MMsINC code: MMs03036479

Type: Ionized
Formula: C₂₀H₁₅N₂O₅S-

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)/p-1/b17-10-

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5206 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.415 g/mol	logS: -5.62823	SlogP: 2.0019	Reactive groups: 0

Topological Properties
Globularity: 0.0445507	Sterimol/B1: 2.51464	Sterimol/B2: 4.46971	Sterimol/B3: 5.35549
Sterimol/B4: 9.02906	Sterimol/L: 18.6565

Surface and Volume Properties
Accessible surface: 653.526	Positive charged surface: 325.303	Negative charged surface: 328.224	Volume: 349.25
Hydrophobic surface: 397.988	Hydrophilic surface: 255.538

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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