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PUBCHEM-ZINC06591276

MMsINC code: MMs03810291

Type: Ionized
Formula: C₁₆H₁₉N₂O₄S-

SMILES:

S1C(C)(C)C(NC1C(NC(=O)Cc1ccccc1)C=O)C(=O)[O-]

InChI:

InChI=1/C16H20N2O4S/c1-16(2)13(15(21)22)18-14(23-16)11(9-19)17-12(20)8-10-6-4-3-5-7-10/h3-7,9,11,13-14,18H,8H2,1-2H3,(H,17,20)(H,21,22)/p-1/t11-,13+,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.762 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 335.404 g/mol	logS: -3.32413	SlogP: -0.52763	Reactive groups: 1

Topological Properties
Globularity: 0.0656101	Sterimol/B1: 2.77475	Sterimol/B2: 3.68031	Sterimol/B3: 4.7144
Sterimol/B4: 5.08082	Sterimol/L: 17.4992

Surface and Volume Properties
Accessible surface: 570.17	Positive charged surface: 317.323	Negative charged surface: 252.847	Volume: 310.875
Hydrophobic surface: 356.85	Hydrophilic surface: 213.32

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03810290
PUBCHEM-ZINC06591276