MMsINC Database Search


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

MMsINC code: MMs03820448

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₄S

SMILES:

Clc1ccc(OCC(=O)NC(=S)Nc2ccc(cc2)C(O)=O)cc1

InChI:

InChI=1/C16H13ClN2O4S/c17-11-3-7-13(8-4-11)23-9-14(20)19-16(24)18-12-5-1-10(2-6-12)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)=130.38 kcal/mol

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

Topological Properties
Globularity: 0.0109483	Sterimol/B1: 2.13868	Sterimol/B2: 2.87636	Sterimol/B3: 3.55602
Sterimol/B4: 4.90739	Sterimol/L: 21.8864

Surface and Volume Properties
Accessible surface: 601.375	Positive charged surface: 299.205	Negative charged surface: 302.17	Volume: 308.125
Hydrophobic surface: 380.651	Hydrophilic surface: 220.724

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

MMs03820449
PUBCHEM-ZINC06615248