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MMsINC code: MMs00863197

Type: Neutral
Formula: C₂₀H₁₃NO₇S

SMILES:

S(=O)(=O)(c1ccc(cc1)C(O)=O)c1cc2c(cc1)C(=O)N(Cc1occc1)C2=O

InChI:

InChI=1/C20H13NO7S/c22-18-16-8-7-15(29(26,27)14-5-3-12(4-6-14)20(24)25)10-17(16)19(23)21(18)11-13-2-1-9-28-13/h1-10H,11H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9238 kcal/mol

Physical Properties
Molecular Weight: 411.39 g/mol	logS: -5.38815	SlogP: 2.8732	Reactive groups: 0

Topological Properties
Globularity: 0.0766803	Sterimol/B1: 3.86426	Sterimol/B2: 3.89553	Sterimol/B3: 5.04988
Sterimol/B4: 5.06855	Sterimol/L: 19.0464

Surface and Volume Properties
Accessible surface: 626.458	Positive charged surface: 289.433	Negative charged surface: 337.025	Volume: 341.5
Hydrophobic surface: 383.84	Hydrophilic surface: 242.618

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules

MMs00863198
CHEMDIV-ZINC01141783