MMsINC Database Search


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

MMsINC code: MMs03838161

Type: Neutral
Formula: C₂₃H₂₁N₄O₂S+

SMILES:

S(CC(=O)NCc1ccccc1)c1nc2c(cccc2)c(c1)C(=O)c1[n+](cc[nH]1)C

InChI:

InChI=1/C23H20N4O2S/c1-27-12-11-24-23(27)22(29)18-13-21(26-19-10-6-5-9-17(18)19)30-15-20(28)25-14-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.047 kcal/mol

Physical Properties
Molecular Weight: 417.513 g/mol	logS: -5.62502	SlogP: 3.6525	Reactive groups: 0

Topological Properties
Globularity: 0.0445514	Sterimol/B1: 2.78872	Sterimol/B2: 2.86258	Sterimol/B3: 5.70403
Sterimol/B4: 8.08979	Sterimol/L: 20.9592

Surface and Volume Properties
Accessible surface: 721.444	Positive charged surface: 475.992	Negative charged surface: 242.92	Volume: 395.875
Hydrophobic surface: 503.959	Hydrophilic surface: 217.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.