MMsINC Database Search


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MMsINC code: MMs02588097

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7896 kcal/mol

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

Topological Properties
Globularity: 0.069717	Sterimol/B1: 2.29541	Sterimol/B2: 2.88942	Sterimol/B3: 4.84592
Sterimol/B4: 6.7768	Sterimol/L: 17.1578

Surface and Volume Properties
Accessible surface: 534.927	Positive charged surface: 341.963	Negative charged surface: 192.963	Volume: 274.875
Hydrophobic surface: 372.302	Hydrophilic surface: 162.625

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.