MMsINC Database Search


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

MMsINC code: MMs02996492

Type: Neutral
Formula: C₁₁H₁₃Cl₂NO₄S

SMILES:

ClC(Cl)C(S(=O)(=O)c1ccc(cc1)C)NC(OC)=O

InChI:

InChI=1/C11H13Cl2NO4S/c1-7-3-5-8(6-4-7)19(16,17)10(9(12)13)14-11(15)18-2/h3-6,9-10H,1-2H3,(H,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0133 kcal/mol

Physical Properties
Molecular Weight: 326.2 g/mol	logS: -3.5409	SlogP: 2.67442	Reactive groups: 0

Topological Properties
Globularity: 0.158777	Sterimol/B1: 3.18167	Sterimol/B2: 3.768	Sterimol/B3: 4.44643
Sterimol/B4: 6.50574	Sterimol/L: 12.8473

Surface and Volume Properties
Accessible surface: 488.256	Positive charged surface: 245.616	Negative charged surface: 242.64	Volume: 259.375
Hydrophobic surface: 294.95	Hydrophilic surface: 193.306

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.