MMsINC Database Search


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

CHEMBRIDGE-ZINC04976595

MMsINC code: MMs00816428

Type: Ionized
Formula: C₁₆H₁₉N₂O₄S-

SMILES:

S(CCC(NC(=O)/C(/NC(=O)C)=C\c1ccccc1)C(=O)[O-])C

InChI:

InChI=1/C16H20N2O4S/c1-11(19)17-14(10-12-6-4-3-5-7-12)15(20)18-13(16(21)22)8-9-23-2/h3-7,10,13H,8-9H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/p-1/b14-10-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7471 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 335.404 g/mol	logS: -3.73225	SlogP: 0.1514	Reactive groups: 0

Topological Properties
Globularity: 0.159775	Sterimol/B1: 2.23531	Sterimol/B2: 3.21908	Sterimol/B3: 6.76135
Sterimol/B4: 7.35964	Sterimol/L: 15.9859

Surface and Volume Properties
Accessible surface: 596.394	Positive charged surface: 322.507	Negative charged surface: 273.887	Volume: 315.5
Hydrophobic surface: 423.459	Hydrophilic surface: 172.935

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

MMs00816427
CHEMBRIDGE-ZINC04976595