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MMsINC code: MMs00265722

Type: Neutral
Formula: C₂₁H₁₆N₂O₄S

SMILES:

S1C(Nc2c3c(ccc2)cccc3)C(=O)N(Cc2ccc(cc2)C(O)=O)C1=O

InChI:

InChI=1/C21H16N2O4S/c24-19-18(22-17-7-3-5-14-4-1-2-6-16(14)17)28-21(27)23(19)12-13-8-10-15(11-9-13)20(25)26/h1-11,18,22H,12H2,(H,25,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8472 kcal/mol

Physical Properties
Molecular Weight: 392.435 g/mol	logS: -6.32782	SlogP: 4.438	Reactive groups: 0

Topological Properties
Globularity: 0.0569385	Sterimol/B1: 3.33813	Sterimol/B2: 3.81654	Sterimol/B3: 4.64294
Sterimol/B4: 6.54312	Sterimol/L: 18.9964

Surface and Volume Properties
Accessible surface: 614.149	Positive charged surface: 309.932	Negative charged surface: 293.084	Volume: 347.875
Hydrophobic surface: 405.124	Hydrophilic surface: 209.025

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00265723
ASINEX-ZINC02223755