MMsINC Database Search


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

MMsINC code: MMs00518325

Type: Neutral
Formula: C₂₃H₂₀N₄S+2

SMILES:

S(Cc1[nH+]c2c([nH]1)cccc2)c1[nH+]c(c([nH]1)-c1ccccc1)-c1cccc
c1

InChI:

InChI=1/C23H18N4S/c1-3-9-16(10-4-1)21-22(17-11-5-2-6-12-17)27-23(26-21)28-15-20-24-18-13-7-8-14-19(18)25-20/h1-14H,15H2,(H,24,25)(H,26,27)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.883 kcal/mol

Physical Properties
Molecular Weight: 384.507 g/mol	logS: -8.37324	SlogP: 5.0169	Reactive groups: 0

Topological Properties
Globularity: 0.0350974	Sterimol/B1: 2.41549	Sterimol/B2: 3.27888	Sterimol/B3: 4.06353
Sterimol/B4: 9.45978	Sterimol/L: 18.8187

Surface and Volume Properties
Accessible surface: 687.458	Positive charged surface: 423.292	Negative charged surface: 264.166	Volume: 375.75
Hydrophobic surface: 525.472	Hydrophilic surface: 161.986

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs00518326
CHEMBLOCK-ZINC01408153