MMsINC Database Search


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

MMsINC code: MMs01620164

Type: Ionized
Formula: C₁₉H₂₂N₃O₂S+

SMILES:

S(N1C2C(c3cc(ccc13)C)C[NH+](CC2)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C19H21N3O2S/c1-13-7-8-16-14(11-13)15-12-20(2)10-9-17(15)21(16)25-19-6-4-3-5-18(19)22(23)24/h3-8,11,15,17H,9-10,12H2,1-2H3/p+1/t15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.122 kcal/mol

Physical Properties
Molecular Weight: 356.47 g/mol	logS: -5.5497	SlogP: 2.80112	Reactive groups: 0

Topological Properties
Globularity: 0.147068	Sterimol/B1: 3.55517	Sterimol/B2: 3.85567	Sterimol/B3: 4.62265
Sterimol/B4: 8.3684	Sterimol/L: 14.5873

Surface and Volume Properties
Accessible surface: 568.575	Positive charged surface: 366.025	Negative charged surface: 202.55	Volume: 338.75
Hydrophobic surface: 475.213	Hydrophilic surface: 93.362

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

Parent related molecule:

MMs01620163
ENAMINE-ZINC05524690