MMsINC Database Search


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

MMsINC code: MMs02232236

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₅S

SMILES:

Clc1cc2nc(oc2cc1)OC(=O)NS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C15H11ClN2O5S/c1-9-2-5-11(6-3-9)24(20,21)18-14(19)23-15-17-12-8-10(16)4-7-13(12)22-15/h2-8H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.6778 kcal/mol

Physical Properties
Molecular Weight: 366.781 g/mol	logS: -6.05917	SlogP: 3.26692	Reactive groups: 0

Topological Properties
Globularity: 0.0664106	Sterimol/B1: 2.25598	Sterimol/B2: 2.65745	Sterimol/B3: 4.68567
Sterimol/B4: 8.15852	Sterimol/L: 16.647

Surface and Volume Properties
Accessible surface: 572.552	Positive charged surface: 263.038	Negative charged surface: 309.514	Volume: 292.125
Hydrophobic surface: 402.947	Hydrophilic surface: 169.605

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.