MMsINC Database Search


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

MMsINC code: MMs02002033

Type: Neutral
Formula: C₂₀H₁₈N₃OS+

SMILES:

s1cccc1-c1[nH]c2[n+](cccc2)c1NC(=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H17N3OS/c1-13-8-9-15(12-14(13)2)20(24)22-19-18(16-6-5-11-25-16)21-17-7-3-4-10-23(17)19/h3-12H,1-2H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.161 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -6.82972	SlogP: 4.35104	Reactive groups: 0

Topological Properties
Globularity: 0.0765332	Sterimol/B1: 2.96141	Sterimol/B2: 4.67228	Sterimol/B3: 6.47272
Sterimol/B4: 6.65676	Sterimol/L: 15.1968

Surface and Volume Properties
Accessible surface: 603.91	Positive charged surface: 341.054	Negative charged surface: 262.855	Volume: 334
Hydrophobic surface: 522.76	Hydrophilic surface: 81.15

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