MMsINC Database Search


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

MMsINC code: MMs01674015

Type: Neutral
Formula: C₁₆H₁₉N₂O₃S+

SMILES:

S(C)c1ccc(cc1)C[NH2+]CC(O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H18N2O3S/c1-22-15-8-2-12(3-9-15)10-17-11-16(19)13-4-6-14(7-5-13)18(20)21/h2-9,16-17,19H,10-11H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4902 kcal/mol

Physical Properties
Molecular Weight: 319.405 g/mol	logS: -4.47798	SlogP: 2.4756	Reactive groups: 0

Topological Properties
Globularity: 0.0344146	Sterimol/B1: 2.62444	Sterimol/B2: 3.16287	Sterimol/B3: 3.72601
Sterimol/B4: 5.36464	Sterimol/L: 20.251

Surface and Volume Properties
Accessible surface: 585.238	Positive charged surface: 319.525	Negative charged surface: 265.713	Volume: 305.25
Hydrophobic surface: 398.996	Hydrophilic surface: 186.242

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

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

MMs01674016
ENAMINE-ZINC06559607