MMsINC Database Search


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

MMsINC code: MMs02002056

Type: Neutral
Formula: C₂₁H₂₀N₃O₂S+

SMILES:

s1cccc1-c1[nH]c2[n+](ccc(c2)C)c1NC(=O)c1ccccc1OCC

InChI:

InChI=1/C21H19N3O2S/c1-3-26-16-8-5-4-7-15(16)21(25)23-20-19(17-9-6-12-27-17)22-18-13-14(2)10-11-24(18)20/h4-13H,3H2,1-2H3,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.679 kcal/mol

Physical Properties
Molecular Weight: 378.476 g/mol	logS: -6.73339	SlogP: 4.44132	Reactive groups: 0

Topological Properties
Globularity: 0.180714	Sterimol/B1: 2.23052	Sterimol/B2: 3.22613	Sterimol/B3: 7.56454
Sterimol/B4: 10.2165	Sterimol/L: 14.7353

Surface and Volume Properties
Accessible surface: 648.422	Positive charged surface: 402.483	Negative charged surface: 245.939	Volume: 359.5
Hydrophobic surface: 548.2	Hydrophilic surface: 100.222

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.