MMsINC Database Search


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

MMsINC code: MMs01085547

Type: Ionized
Formula: C₁₄H₁₁Cl₂N₂O₃S-

SMILES:

Clc1ccc(Cl)cc1C(=O)NCc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C14H12Cl2N2O3S/c15-10-3-6-13(16)12(7-10)14(19)18-8-9-1-4-11(5-2-9)22(17,20)21/h1-7H,8H2,(H3,17,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2671 kcal/mol

Physical Properties
Molecular Weight: 358.225 g/mol	logS: -5.01849	SlogP: 3.1614	Reactive groups: 0

Topological Properties
Globularity: 0.0843762	Sterimol/B1: 2.42698	Sterimol/B2: 4.52871	Sterimol/B3: 5.33167
Sterimol/B4: 5.54946	Sterimol/L: 16.1572

Surface and Volume Properties
Accessible surface: 559.232	Positive charged surface: 199.246	Negative charged surface: 359.987	Volume: 288.125
Hydrophobic surface: 409.468	Hydrophilic surface: 149.764

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs01085546
CHEMSTAR-ZINC03384843