MMsINC Database Search


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

MMsINC code: MMs02721600

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₃S

SMILES:

Clc1ccc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)NCc2ncccc2)cc1

InChI:

InChI=1/C21H20ClN3O3S/c1-16-5-11-20(12-6-16)29(27,28)25(19-9-7-17(22)8-10-19)15-21(26)24-14-18-4-2-3-13-23-18/h2-13H,14-15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4772 kcal/mol

Physical Properties
Molecular Weight: 429.928 g/mol	logS: -5.16576	SlogP: 3.82152	Reactive groups: 0

Topological Properties
Globularity: 0.085476	Sterimol/B1: 2.23209	Sterimol/B2: 3.25874	Sterimol/B3: 5.1152
Sterimol/B4: 11.6941	Sterimol/L: 17.5575

Surface and Volume Properties
Accessible surface: 695.484	Positive charged surface: 380.683	Negative charged surface: 314.801	Volume: 386.5
Hydrophobic surface: 594.467	Hydrophilic surface: 101.017

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.