MMsINC Database Search


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MMsINC code: MMs02588094

Type: Neutral
Formula: C₁₄H₁₆N₂O₄S

SMILES:

S1CC(NC(=O)C1CC(=O)Nc1ccccc1)C(OC)=O

InChI:

InChI=1/C14H16N2O4S/c1-20-14(19)10-8-21-11(13(18)16-10)7-12(17)15-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3,(H,15,17)(H,16,18)/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6053 kcal/mol

Physical Properties
Molecular Weight: 308.358 g/mol	logS: -3.19035	SlogP: 0.7884	Reactive groups: 0

Topological Properties
Globularity: 0.0940476	Sterimol/B1: 2.07082	Sterimol/B2: 3.57183	Sterimol/B3: 3.87026
Sterimol/B4: 6.92451	Sterimol/L: 15.9881

Surface and Volume Properties
Accessible surface: 533.444	Positive charged surface: 356.978	Negative charged surface: 176.466	Volume: 275.75
Hydrophobic surface: 386.526	Hydrophilic surface: 146.918

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.