MMsINC Database Search


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

MMsINC code: MMs00226759

Type: Ionized
Formula: C₁₂H₁₅Cl₃N₃O₃S-

SMILES:

ClC(Cl)(Cl)C(Nc1ccc(S(=O)([O-])=[NH])cc1)NC(=O)C(C)C

InChI:

InChI=1/C12H16Cl3N3O3S/c1-7(2)10(19)18-11(12(13,14)15)17-8-3-5-9(6-4-8)22(16,20)21/h3-7,11,17H,1-2H3,(H3,16,18,19,20,21)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8156 kcal/mol

Physical Properties
Molecular Weight: 387.695 g/mol	logS: -4.3043	SlogP: 2.9585	Reactive groups: 0

Topological Properties
Globularity: 0.106313	Sterimol/B1: 2.32089	Sterimol/B2: 2.62217	Sterimol/B3: 4.07529
Sterimol/B4: 8.84836	Sterimol/L: 14.556

Surface and Volume Properties
Accessible surface: 566.071	Positive charged surface: 208.872	Negative charged surface: 357.199	Volume: 308.25
Hydrophobic surface: 244.243	Hydrophilic surface: 321.828

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

MMs00226758
ASINEX-ZINC00971155