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MMsINC code: MMs00893255

Type: Neutral
Formula: C₁₇H₁₄N₂O₄S

SMILES:

S(=O)(=O)(NC(C(O)=O)c1ccccc1)c1c2ncccc2ccc1

InChI:

InChI=1/C17H14N2O4S/c20-17(21)16(13-6-2-1-3-7-13)19-24(22,23)14-10-4-8-12-9-5-11-18-15(12)14/h1-11,16,19H,(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3337 kcal/mol

Physical Properties
Molecular Weight: 342.375 g/mol	logS: -3.57514	SlogP: 2.4345	Reactive groups: 0

Topological Properties
Globularity: 0.123499	Sterimol/B1: 4.28204	Sterimol/B2: 4.42246	Sterimol/B3: 5.11154
Sterimol/B4: 5.45368	Sterimol/L: 14.7577

Surface and Volume Properties
Accessible surface: 534.19	Positive charged surface: 285.106	Negative charged surface: 245.53	Volume: 296.375
Hydrophobic surface: 402.249	Hydrophilic surface: 131.941

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00893256
CHEMDIV-ZINC02929010