MMsINC Database Search


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

MMsINC code: MMs00376411

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6505 kcal/mol

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

Topological Properties
Globularity: 0.108243	Sterimol/B1: 2.36829	Sterimol/B2: 3.20603	Sterimol/B3: 4.19215
Sterimol/B4: 11.6034	Sterimol/L: 15.3571

Surface and Volume Properties
Accessible surface: 669.833	Positive charged surface: 370.256	Negative charged surface: 299.578	Volume: 378.5
Hydrophobic surface: 559.046	Hydrophilic surface: 110.787

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

MMs00376412
ASINEX-ZINC04837905