MMsINC Database Search


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

MMsINC code: MMs01796908

Type: Ionized
Formula: C₁₆H₂₃N₂O₃S-

SMILES:

S(CCC(NC(=O)NC(CCc1ccccc1)C)C(=O)[O-])C

InChI:

InChI=1/C16H24N2O3S/c1-12(8-9-13-6-4-3-5-7-13)17-16(21)18-14(15(19)20)10-11-22-2/h3-7,12,14H,8-11H2,1-2H3,(H,19,20)(H2,17,18,21)/p-1/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9115 kcal/mol

Physical Properties
Molecular Weight: 323.437 g/mol	logS: -3.41262	SlogP: 1.17847	Reactive groups: 1

Topological Properties
Globularity: 0.117631	Sterimol/B1: 1.99852	Sterimol/B2: 3.2131	Sterimol/B3: 4.29918
Sterimol/B4: 10.642	Sterimol/L: 15.6229

Surface and Volume Properties
Accessible surface: 586.736	Positive charged surface: 341.229	Negative charged surface: 245.507	Volume: 319.375
Hydrophobic surface: 393.818	Hydrophilic surface: 192.918

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs01796907
IBS-ZINC02156684