MMsINC Database Search


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

MMsINC code: MMs01053312

Type: Neutral
Formula: C₂₁H₂₀N₃S+

SMILES:

S(Cc1ccc(cc1)C)c1[nH+]c2cccnc2n1Cc1ccccc1

InChI:

InChI=1/C21H19N3S/c1-16-9-11-18(12-10-16)15-25-21-23-19-8-5-13-22-20(19)24(21)14-17-6-3-2-4-7-17/h2-13H,14-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3117 kcal/mol

Physical Properties
Molecular Weight: 346.478 g/mol	logS: -7.28598	SlogP: 5.03222	Reactive groups: 0

Topological Properties
Globularity: 0.0660925	Sterimol/B1: 4.01193	Sterimol/B2: 4.03972	Sterimol/B3: 4.28278
Sterimol/B4: 6.64153	Sterimol/L: 16.9504

Surface and Volume Properties
Accessible surface: 596.886	Positive charged surface: 377.194	Negative charged surface: 219.692	Volume: 350.875
Hydrophobic surface: 510.4	Hydrophilic surface: 86.486

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

MMs01053313
CHEMDIV-ZINC06877815