MMsINC Database Search


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

MMsINC code: MMs00775891

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₄S

SMILES:

Clc1ccccc1OCC(=O)NC(=S)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C16H13ClN2O4S/c17-12-6-1-2-7-13(12)23-9-14(20)19-16(24)18-11-5-3-4-10(8-11)15(21)22/h1-8H,9H2,(H,21,22)(H2,18,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.951 kcal/mol

Physical Properties
Molecular Weight: 364.809 g/mol	logS: -5.59887	SlogP: 2.9302	Reactive groups: 0

Topological Properties
Globularity: 0.0155212	Sterimol/B1: 2.19236	Sterimol/B2: 3.51757	Sterimol/B3: 3.97605
Sterimol/B4: 5.81874	Sterimol/L: 18.7122

Surface and Volume Properties
Accessible surface: 595.535	Positive charged surface: 297.005	Negative charged surface: 298.53	Volume: 306.5
Hydrophobic surface: 380.307	Hydrophilic surface: 215.228

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00775892
CHEMBRIDGE-ZINC04674793