MMsINC Database Search


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

MMsINC code: MMs01635904

Type: Neutral
Formula: C₁₈H₂₂ClN₃O₂S₂

SMILES:

Clc1ccccc1C(Sc1ncc(S(=O)(=O)N2CCN(CC2)C)cc1)C

InChI:

InChI=1/C18H22ClN3O2S2/c1-14(16-5-3-4-6-17(16)19)25-18-8-7-15(13-20-18)26(23,24)22-11-9-21(2)10-12-22/h3-8,13-14H,9-12H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0151 kcal/mol

Physical Properties
Molecular Weight: 411.978 g/mol	logS: -4.24909	SlogP: 3.6199	Reactive groups: 0

Topological Properties
Globularity: 0.049127	Sterimol/B1: 2.90945	Sterimol/B2: 2.98073	Sterimol/B3: 5.17481
Sterimol/B4: 6.04597	Sterimol/L: 19.8878

Surface and Volume Properties
Accessible surface: 649.565	Positive charged surface: 397.052	Negative charged surface: 252.512	Volume: 368.375
Hydrophobic surface: 540.556	Hydrophilic surface: 109.009

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01635905
ENAMINE-ZINC05702655