MMsINC Database Search


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

ENAMINE-ZINC03435688

MMsINC code: MMs01440563

Type: Ionized
Formula: C₁₉H₂₁ClN₃O₄S-

SMILES:

Clc1ccc(cc1)C(=O)NCCCC(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C19H22ClN3O4S/c20-16-7-5-15(6-8-16)19(25)23-12-1-2-18(24)22-13-11-14-3-9-17(10-4-14)28(21,26)27/h3-10H,1-2,11-13H2,(H4,21,22,23,24,25,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2504 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 422.913 g/mol	logS: -4.60193	SlogP: 2.18047	Reactive groups: 0

Topological Properties
Globularity: 0.0199215	Sterimol/B1: 2.46265	Sterimol/B2: 3.816	Sterimol/B3: 4.62717
Sterimol/B4: 4.9525	Sterimol/L: 25.5024

Surface and Volume Properties
Accessible surface: 731.421	Positive charged surface: 374.772	Negative charged surface: 356.649	Volume: 377.375
Hydrophobic surface: 529.03	Hydrophilic surface: 202.391

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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:

MMs01440562
ENAMINE-ZINC03435688