MMsINC Database Search


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

MMsINC code: MMs01053317

Type: Neutral
Formula: C₂₃H₂₂N₃S+

SMILES:

S(Cc1ccc(cc1)C)c1[nH+]c2cccnc2n1Cc1ccc(cc1)C=C

InChI:

InChI=1/C23H21N3S/c1-3-18-10-12-19(13-11-18)15-26-22-21(5-4-14-24-22)25-23(26)27-16-20-8-6-17(2)7-9-20/h3-14H,1,15-16H2,2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3678 kcal/mol

Physical Properties
Molecular Weight: 372.516 g/mol	logS: -8.38267	SlogP: 5.67522	Reactive groups: 0

Topological Properties
Globularity: 0.0800831	Sterimol/B1: 3.40954	Sterimol/B2: 3.50198	Sterimol/B3: 4.16995
Sterimol/B4: 8.3027	Sterimol/L: 16.815

Surface and Volume Properties
Accessible surface: 632.607	Positive charged surface: 389.666	Negative charged surface: 242.941	Volume: 383
Hydrophobic surface: 514.779	Hydrophilic surface: 117.828

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

MMs01053318
CHEMDIV-ZINC06877818