MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00234454

Type: Neutral
Formula: C₁₇H₁₄N₂O₄S

SMILES:

S1C(Nc2ccccc2C(O)=O)C(=O)N(c2ccc(cc2)C)C1=O

InChI:

InChI=1/C17H14N2O4S/c1-10-6-8-11(9-7-10)19-15(20)14(24-17(19)23)18-13-5-3-2-4-12(13)16(21)22/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)=101.085 kcal/mol

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

Topological Properties
Globularity: 0.049034	Sterimol/B1: 3.53212	Sterimol/B2: 4.13964	Sterimol/B3: 4.71667
Sterimol/B4: 5.01594	Sterimol/L: 16.5646

Surface and Volume Properties
Accessible surface: 548.96	Positive charged surface: 293.909	Negative charged surface: 255.051	Volume: 295.625
Hydrophobic surface: 359.592	Hydrophilic surface: 189.368

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00234455
ASINEX-ZINC01318011