MMsINC Database Search


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

MMsINC code: MMs00453497

Type: Ionized
Formula: C₁₄H₁₉N₂O₃S-

SMILES:

S(CCC(NC(=O)Nc1ccc(cc1C)C)C(=O)[O-])C

InChI:

InChI=1/C14H20N2O3S/c1-9-4-5-11(10(2)8-9)15-14(19)16-12(13(17)18)6-7-20-3/h4-5,8,12H,6-7H2,1-3H3,(H,17,18)(H2,15,16,19)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9698 kcal/mol

Physical Properties
Molecular Weight: 295.383 g/mol	logS: -3.51252	SlogP: 1.29654	Reactive groups: 0

Topological Properties
Globularity: 0.0675684	Sterimol/B1: 2.98062	Sterimol/B2: 3.81627	Sterimol/B3: 4.23957
Sterimol/B4: 7.00953	Sterimol/L: 14.6396

Surface and Volume Properties
Accessible surface: 557.235	Positive charged surface: 313.171	Negative charged surface: 244.064	Volume: 287
Hydrophobic surface: 396.928	Hydrophilic surface: 160.307

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

Parent related molecule:

MMs00453496
AURORAFEINCHEMIE-ZINC02435076