MMsINC Database Search


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

MMsINC code: MMs00408674

Type: Neutral
Formula: C₁₈H₁₅N₄S+

SMILES:

S1c2cc(ccc2NC1[NH3+])-c1[nH]c2c(n1)cc1c(c2)cccc1

InChI:

InChI=1/C18H14N4S/c19-18-22-13-6-5-12(9-16(13)23-18)17-20-14-7-10-3-1-2-4-11(10)8-15(14)21-17/h1-9,18,22H,19H2,(H,20,21)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.245 kcal/mol

Physical Properties
Molecular Weight: 319.412 g/mol	logS: -6.43828	SlogP: 3.4262	Reactive groups: 0

Topological Properties
Globularity: 0.00854071	Sterimol/B1: 2.6833	Sterimol/B2: 3.00619	Sterimol/B3: 3.95987
Sterimol/B4: 4.50442	Sterimol/L: 18.4153

Surface and Volume Properties
Accessible surface: 557.56	Positive charged surface: 331.305	Negative charged surface: 216.226	Volume: 297
Hydrophobic surface: 386.339	Hydrophilic surface: 171.221

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

MMs00408675
ASINEX-ZINC04944086