MMsINC Database Search


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

MMsINC code: MMs02002032

Type: Neutral
Formula: C₂₀H₁₈N₃O₃S+

SMILES:

s1cccc1-c1[nH]c2[n+](cccc2)c1NC(=O)c1cccc(OC)c1OC

InChI:

InChI=1/C20H17N3O3S/c1-25-14-8-5-7-13(18(14)26-2)20(24)22-19-17(15-9-6-12-27-15)21-16-10-3-4-11-23(16)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)=126.645 kcal/mol

Physical Properties
Molecular Weight: 380.448 g/mol	logS: -5.98264	SlogP: 3.7514	Reactive groups: 0

Topological Properties
Globularity: 0.126223	Sterimol/B1: 4.73094	Sterimol/B2: 4.93519	Sterimol/B3: 5.71626
Sterimol/B4: 7.45339	Sterimol/L: 15.8583

Surface and Volume Properties
Accessible surface: 624.836	Positive charged surface: 413.94	Negative charged surface: 210.896	Volume: 348.5
Hydrophobic surface: 537.312	Hydrophilic surface: 87.524

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.