MMsINC Database Search


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MMsINC code: MMs00179880

Type: Ionized
Formula: C₁₄H₁₅N₂O₄S-

SMILES:

S1CC(NC(=O)C1CC(=O)NCc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C14H16N2O4S/c17-12(15-7-9-4-2-1-3-5-9)6-11-13(18)16-10(8-21-11)14(19)20/h1-5,10-11H,6-8H2,(H,15,17)(H,16,18)(H,19,20)/p-1/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6726 kcal/mol

Physical Properties
Molecular Weight: 307.35 g/mol	logS: -2.98251	SlogP: -0.6906	Reactive groups: 0

Topological Properties
Globularity: 0.04961	Sterimol/B1: 2.10588	Sterimol/B2: 3.64156	Sterimol/B3: 4.43382
Sterimol/B4: 4.87789	Sterimol/L: 17.7045

Surface and Volume Properties
Accessible surface: 542.639	Positive charged surface: 297.299	Negative charged surface: 245.34	Volume: 273
Hydrophobic surface: 311.167	Hydrophilic surface: 231.472

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:

MMs00179879
ASINEX-ZINC00818407