MMsINC Database Search


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MMsINC code: MMs03955866

Type: Neutral
Formula: C₂₀H₁₆N₂O₅S

SMILES:

S1\C(=C\c2ccc(cc2)C(O)=O)\C(=O)N(CC(=O)Nc2cc(ccc2)C)C1=O

InChI:

InChI=1/C20H16N2O5S/c1-12-3-2-4-15(9-12)21-17(23)11-22-18(24)16(28-20(22)27)10-13-5-7-14(8-6-13)19(25)26/h2-10H,11H2,1H3,(H,21,23)(H,25,26)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4332 kcal/mol

Physical Properties
Molecular Weight: 396.423 g/mol	logS: -5.42442	SlogP: 3.36822	Reactive groups: 0

Topological Properties
Globularity: 0.0530035	Sterimol/B1: 2.81962	Sterimol/B2: 3.34434	Sterimol/B3: 5.15798
Sterimol/B4: 5.67635	Sterimol/L: 21.1439

Surface and Volume Properties
Accessible surface: 644.004	Positive charged surface: 337.386	Negative charged surface: 306.618	Volume: 345.75
Hydrophobic surface: 399.414	Hydrophilic surface: 244.59

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03955867
VITASM-ZINC04679693