MMsINC Database Search


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

MMsINC code: MMs01630916

Type: Neutral
Formula: C₁₂H₉ClN₂O₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)Nc1ncccc1)C(O)=O

InChI:

InChI=1/C12H9ClN2O4S/c13-9-5-4-8(12(16)17)7-10(9)20(18,19)15-11-3-1-2-6-14-11/h1-7H,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.8651 kcal/mol

Physical Properties
Molecular Weight: 312.733 g/mol	logS: -2.80353	SlogP: 2.234	Reactive groups: 0

Topological Properties
Globularity: 0.180324	Sterimol/B1: 2.9505	Sterimol/B2: 3.57402	Sterimol/B3: 5.36072
Sterimol/B4: 6.47127	Sterimol/L: 12.4405

Surface and Volume Properties
Accessible surface: 468.704	Positive charged surface: 225.027	Negative charged surface: 243.677	Volume: 246.5
Hydrophobic surface: 294.005	Hydrophilic surface: 174.699

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01630917
ENAMINE-ZINC05652891