MMsINC Database Search


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

MMsINC code: MMs03158487

Type: Ionized
Formula: C₁₆H₁₃ClNO₃S-

SMILES:

Clc1ccc(cc1)CSCC(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H14ClNO3S/c17-12-7-5-11(6-8-12)9-22-10-15(19)18-14-4-2-1-3-13(14)16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4246 kcal/mol

Physical Properties
Molecular Weight: 334.803 g/mol	logS: -5.31089	SlogP: 2.8418	Reactive groups: 0

Topological Properties
Globularity: 0.0600026	Sterimol/B1: 3.08739	Sterimol/B2: 4.1419	Sterimol/B3: 4.5754
Sterimol/B4: 5.11518	Sterimol/L: 18.2223

Surface and Volume Properties
Accessible surface: 572.407	Positive charged surface: 253.466	Negative charged surface: 318.941	Volume: 295.625
Hydrophobic surface: 424.474	Hydrophilic surface: 147.933

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs03158486
PUBCHEM-ZINC04695761