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MMsINC code: MMs02584321

Type: Neutral
Formula: C₁₇H₁₄N₂O₄S

SMILES:

S1C(Nc2cc(ccc2C(O)=O)C)C(=O)N(c2ccccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.81 kcal/mol

Physical Properties
Molecular Weight: 342.375 g/mol	logS: -4.97982	SlogP: 3.33122	Reactive groups: 0

Topological Properties
Globularity: 0.0619307	Sterimol/B1: 2.18137	Sterimol/B2: 3.39477	Sterimol/B3: 4.2989
Sterimol/B4: 8.02668	Sterimol/L: 15.9914

Surface and Volume Properties
Accessible surface: 548.412	Positive charged surface: 291.535	Negative charged surface: 256.877	Volume: 298.875
Hydrophobic surface: 362.46	Hydrophilic surface: 185.952

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

MMs02584322
OTAVA-ZINC04514053