MMsINC Database Search


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

MMsINC code: MMs02327793

Type: Neutral
Formula: C₂₃H₂₅Cl₂N₂S+

SMILES:

ClCC[NH+](CCN1c2c3c(ccc2Sc2cc(ccc12)C)cccc3)CCCl

InChI:

InChI=1/C23H24Cl2N2S/c1-17-6-8-20-22(16-17)28-21-9-7-18-4-2-3-5-19(18)23(21)27(20)15-14-26(12-10-24)13-11-25/h2-9,16H,10-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.822 kcal/mol

Physical Properties
Molecular Weight: 432.439 g/mol	logS: -7.49606	SlogP: 5.11342	Reactive groups: 1

Topological Properties
Globularity: 0.246038	Sterimol/B1: 2.22828	Sterimol/B2: 4.70154	Sterimol/B3: 5.31908
Sterimol/B4: 11.8446	Sterimol/L: 14.1489

Surface and Volume Properties
Accessible surface: 689.784	Positive charged surface: 346.005	Negative charged surface: 334.698	Volume: 413.75
Hydrophobic surface: 494.653	Hydrophilic surface: 195.131

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02327794
NCID-ZINC01697170