MMsINC Database Search


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

MMsINC code: MMs02760918

Type: Neutral
Formula: C₁₆H₁₅Cl₃N₂O₃S

SMILES:

Clc1ccccc1CNC(=O)C(NS(=O)(=O)c1cc(Cl)ccc1Cl)C

InChI:

InChI=1/C16H15Cl3N2O3S/c1-10(16(22)20-9-11-4-2-3-5-13(11)18)21-25(23,24)15-8-12(17)6-7-14(15)19/h2-8,10,21H,9H2,1H3,(H,20,22)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.83 kcal/mol

Physical Properties
Molecular Weight: 421.732 g/mol	logS: -5.69341	SlogP: 3.8964	Reactive groups: 0

Topological Properties
Globularity: 0.100213	Sterimol/B1: 2.85178	Sterimol/B2: 4.57158	Sterimol/B3: 5.50052
Sterimol/B4: 5.6827	Sterimol/L: 15.8308

Surface and Volume Properties
Accessible surface: 618.058	Positive charged surface: 236.032	Negative charged surface: 382.025	Volume: 339.125
Hydrophobic surface: 491.329	Hydrophilic surface: 126.729

Pharmacophoric Properties
Hydrogen bond donors: 2	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.