MMsINC Database Search


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MMsINC code: MMs02584318

Type: Ionized
Formula: C₁₇H₁₃N₂O₄S-

SMILES:

S1C(Nc2c(cccc2C)C(=O)[O-])C(=O)N(c2ccccc2)C1=O

InChI:

InChI=1/C17H14N2O4S/c1-10-6-5-9-12(16(21)22)13(10)18-14-15(20)19(17(23)24-14)11-7-3-2-4-8-11/h2-9,14,18H,1H3,(H,21,22)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4762 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -4.92682	SlogP: 1.99652	Reactive groups: 0

Topological Properties
Globularity: 0.0637462	Sterimol/B1: 2.08199	Sterimol/B2: 2.99223	Sterimol/B3: 4.93319
Sterimol/B4: 7.81215	Sterimol/L: 16.3824

Surface and Volume Properties
Accessible surface: 539.687	Positive charged surface: 241.052	Negative charged surface: 298.635	Volume: 299.75
Hydrophobic surface: 361.092	Hydrophilic surface: 178.595

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02584317
OTAVA-ZINC04514045