MMsINC Database Search


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

MMsINC code: MMs00953165

Type: Ionized
Formula: C₁₃H₁₅ClNO₅S-

SMILES:

Clc1cc(S(=O)(=O)N2CC(CCC2)C(=O)[O-])c(OC)cc1

InChI:

InChI=1/C13H16ClNO5S/c1-20-11-5-4-10(14)7-12(11)21(18,19)15-6-2-3-9(8-15)13(16)17/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)/p-1/t9-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9054 kcal/mol

Physical Properties
Molecular Weight: 332.784 g/mol	logS: -2.64826	SlogP: 0.4992	Reactive groups: 0

Topological Properties
Globularity: 0.188194	Sterimol/B1: 2.47674	Sterimol/B2: 3.50702	Sterimol/B3: 5.00977
Sterimol/B4: 8.77335	Sterimol/L: 11.6415

Surface and Volume Properties
Accessible surface: 503.381	Positive charged surface: 263.664	Negative charged surface: 239.718	Volume: 274.625
Hydrophobic surface: 360.599	Hydrophilic surface: 142.782

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00953164
CHEMDIV-ZINC04778392