MMsINC Database Search


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

MMsINC code: MMs00234479

Type: Neutral
Formula: C₁₇H₁₄N₂O₄S

SMILES:

S1C(Nc2ccccc2C(O)=O)C(=O)N(c2cc(ccc2)C)C1=O

InChI:

InChI=1/C17H14N2O4S/c1-10-5-4-6-11(9-10)19-15(20)14(24-17(19)23)18-13-8-3-2-7-12(13)16(21)22/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)=93.6784 kcal/mol

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

Topological Properties
Globularity: 0.0449449	Sterimol/B1: 2.65915	Sterimol/B2: 3.05254	Sterimol/B3: 4.73224
Sterimol/B4: 6.6506	Sterimol/L: 16.1007

Surface and Volume Properties
Accessible surface: 560.72	Positive charged surface: 279.7	Negative charged surface: 281.02	Volume: 300.875
Hydrophobic surface: 357.28	Hydrophilic surface: 203.44

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

MMs00234480
ASINEX-ZINC01318059