MMsINC Database Search


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

MMsINC code: MMs02759632

Type: Neutral
Formula: C₁₈H₂₂ClN₃O₃S₂

SMILES:

Clc1ccc(cc1)C(=O)NCc1sc(S(=O)(=O)NCCN2CCCC2)cc1

InChI:

InChI=1/C18H22ClN3O3S2/c19-15-5-3-14(4-6-15)18(23)20-13-16-7-8-17(26-16)27(24,25)21-9-12-22-10-1-2-11-22/h3-8,21H,1-2,9-13H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4874 kcal/mol

Physical Properties
Molecular Weight: 427.977 g/mol	logS: -4.43938	SlogP: 2.972	Reactive groups: 0

Topological Properties
Globularity: 0.0368801	Sterimol/B1: 2.95584	Sterimol/B2: 3.72286	Sterimol/B3: 4.21228
Sterimol/B4: 7.94758	Sterimol/L: 21.5955

Surface and Volume Properties
Accessible surface: 704.771	Positive charged surface: 391.406	Negative charged surface: 313.365	Volume: 373.125
Hydrophobic surface: 568.279	Hydrophilic surface: 136.492

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02759633
PUBCHEM-ZINC01025844