MMsINC Database Search


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MMsINC code: MMs00227874

Type: Neutral
Formula: C₂₁H₁₆N₂O₄S

SMILES:

S1C(Nc2c3c(ccc2)cccc3)C(=O)N(Cc2cc(ccc2)C(O)=O)C1=O

InChI:

InChI=1/C21H16N2O4S/c24-19-18(22-17-10-4-7-14-6-1-2-9-16(14)17)28-21(27)23(19)12-13-5-3-8-15(11-13)20(25)26/h1-11,18,22H,12H2,(H,25,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6746 kcal/mol

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

Topological Properties
Globularity: 0.0743371	Sterimol/B1: 3.19412	Sterimol/B2: 3.22186	Sterimol/B3: 4.62382
Sterimol/B4: 8.07187	Sterimol/L: 14.9891

Surface and Volume Properties
Accessible surface: 621.342	Positive charged surface: 303.538	Negative charged surface: 306.914	Volume: 348.25
Hydrophobic surface: 403.03	Hydrophilic surface: 218.312

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

MMs00227875
ASINEX-ZINC01018909