MMsINC Database Search


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

MMsINC code: MMs00376409

Type: Neutral
Formula: C₂₀H₂₄ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)NCC(N2CCN(CC2)C(=O)C)c2ccccc2)cc1

InChI:

InChI=1/C20H24ClN3O3S/c1-16(25)23-11-13-24(14-12-23)20(17-5-3-2-4-6-17)15-22-28(26,27)19-9-7-18(21)8-10-19/h2-10,20,22H,11-15H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9007 kcal/mol

Physical Properties
Molecular Weight: 421.949 g/mol	logS: -3.84572	SlogP: 2.6192	Reactive groups: 0

Topological Properties
Globularity: 0.136999	Sterimol/B1: 2.8087	Sterimol/B2: 3.794	Sterimol/B3: 4.45071
Sterimol/B4: 10.695	Sterimol/L: 15.4511

Surface and Volume Properties
Accessible surface: 654.343	Positive charged surface: 358.721	Negative charged surface: 295.622	Volume: 380.375
Hydrophobic surface: 551.955	Hydrophilic surface: 102.388

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00376410
ASINEX-ZINC04837904