MMsINC Database Search


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MMsINC code: MMs00179877

Type: Neutral
Formula: C₁₄H₁₆N₂O₄S

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)/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5876 kcal/mol

Physical Properties
Molecular Weight: 308.358 g/mol	logS: -2.72206	SlogP: 0.6441	Reactive groups: 0

Topological Properties
Globularity: 0.0621323	Sterimol/B1: 2.7866	Sterimol/B2: 3.33485	Sterimol/B3: 4.75979
Sterimol/B4: 5.41647	Sterimol/L: 16.0823

Surface and Volume Properties
Accessible surface: 539.473	Positive charged surface: 313.213	Negative charged surface: 226.26	Volume: 273.25
Hydrophobic surface: 311.013	Hydrophilic surface: 228.46

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00179878
ASINEX-ZINC00818406