MMsINC Database Search


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

MMsINC code: MMs00390157

Type: Ionized
Formula: C₁₃H₁₅N₂O₃S-

SMILES:

S=C(NCc1ccccc1)N1CC(O)CC1C(=O)[O-]

InChI:

InChI=1/C13H16N2O3S/c16-10-6-11(12(17)18)15(8-10)13(19)14-7-9-4-2-1-3-5-9/h1-5,10-11,16H,6-8H2,(H,14,19)(H,17,18)/p-1/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0258 kcal/mol

Physical Properties
Molecular Weight: 279.34 g/mol	logS: -3.12418	SlogP: -0.4874	Reactive groups: 0

Topological Properties
Globularity: 0.102458	Sterimol/B1: 3.57203	Sterimol/B2: 3.66668	Sterimol/B3: 3.83413
Sterimol/B4: 6.49741	Sterimol/L: 14.0503

Surface and Volume Properties
Accessible surface: 504.298	Positive charged surface: 275.09	Negative charged surface: 229.208	Volume: 256.125
Hydrophobic surface: 313.632	Hydrophilic surface: 190.666

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

MMs00390156
ASINEX-ZINC04866909