MMsINC Database Search


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

MMsINC code: MMs02757133

Type: Neutral
Formula: C₂₁H₁₉Cl₂N₃O₃S

SMILES:

Clc1ccccc1CN(S(=O)(=O)c1ccc(Cl)cc1)CC(=O)NCc1ccncc1

InChI:

InChI=1/C21H19Cl2N3O3S/c22-18-5-7-19(8-6-18)30(28,29)26(14-17-3-1-2-4-20(17)23)15-21(27)25-13-16-9-11-24-12-10-16/h1-12H,13-15H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.205 kcal/mol

Physical Properties
Molecular Weight: 464.373 g/mol	logS: -5.21725	SlogP: 4.4285	Reactive groups: 0

Topological Properties
Globularity: 0.0758584	Sterimol/B1: 2.3445	Sterimol/B2: 2.96917	Sterimol/B3: 5.19232
Sterimol/B4: 10.4836	Sterimol/L: 17.3117

Surface and Volume Properties
Accessible surface: 673.169	Positive charged surface: 359.466	Negative charged surface: 313.703	Volume: 398.625
Hydrophobic surface: 576.053	Hydrophilic surface: 97.116

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.