MMsINC Database Search


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

MMsINC code: MMs02858121

Type: Ionized
Formula: C₁₃H₁₄Cl₂NO₃S-

SMILES:

ClC(SCCCl)CC(=O)Nc1ccc(cc1)CC(=O)[O-]

InChI:

InChI=1/C13H15Cl2NO3S/c14-5-6-20-11(15)8-12(17)16-10-3-1-9(2-4-10)7-13(18)19/h1-4,11H,5-8H2,(H,16,17)(H,18,19)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.991 kcal/mol

Physical Properties
Molecular Weight: 335.231 g/mol	logS: -4.16338	SlogP: 2.26437	Reactive groups: 1

Topological Properties
Globularity: 0.0225339	Sterimol/B1: 2.14511	Sterimol/B2: 2.52161	Sterimol/B3: 4.39362
Sterimol/B4: 5.15646	Sterimol/L: 19.4691

Surface and Volume Properties
Accessible surface: 573.306	Positive charged surface: 253.901	Negative charged surface: 319.405	Volume: 284.875
Hydrophobic surface: 289.799	Hydrophilic surface: 283.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02858120
PUBCHEM-ZINC02028243