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MMsINC code: MMs02584319

Type: Neutral
Formula: C₁₇H₁₄N₂O₄S

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)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.185 kcal/mol

Physical Properties
Molecular Weight: 342.375 g/mol	logS: -4.66637	SlogP: 3.33122	Reactive groups: 0

Topological Properties
Globularity: 0.0514031	Sterimol/B1: 2.36742	Sterimol/B2: 2.90574	Sterimol/B3: 3.96671
Sterimol/B4: 7.9672	Sterimol/L: 16.092

Surface and Volume Properties
Accessible surface: 538.633	Positive charged surface: 283.171	Negative charged surface: 255.462	Volume: 299.625
Hydrophobic surface: 355.694	Hydrophilic surface: 182.939

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

MMs02584320
OTAVA-ZINC04514049