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MMsINC code: MMs00794161

Type: Neutral
Formula: C₁₆H₁₅NO₄S

SMILES:

S(CC(=O)Nc1ccc(O)cc1C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C16H15NO4S/c1-10-2-5-12(6-3-10)22-9-15(19)17-14-7-4-11(18)8-13(14)16(20)21/h2-8,18H,9H2,1H3,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9739 kcal/mol

Physical Properties
Molecular Weight: 317.365 g/mol	logS: -4.48408	SlogP: 3.12962	Reactive groups: 0

Topological Properties
Globularity: 0.0119373	Sterimol/B1: 2.48358	Sterimol/B2: 2.84787	Sterimol/B3: 4.65708
Sterimol/B4: 5.06951	Sterimol/L: 18.3628

Surface and Volume Properties
Accessible surface: 561.491	Positive charged surface: 319.005	Negative charged surface: 242.486	Volume: 285.375
Hydrophobic surface: 354.568	Hydrophilic surface: 206.923

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00794162
CHEMBRIDGE-ZINC04826871