MMsINC Database Search


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MMsINC code: MMs00328476

Type: Neutral
Formula: C₁₃H₁₂N₂O₄S

SMILES:

S1CC(=O)N(CC(=O)c2ccc(NC(=O)C)cc2)C1=O

InChI:

InChI=1/C13H12N2O4S/c1-8(16)14-10-4-2-9(3-5-10)11(17)6-15-12(18)7-20-13(15)19/h2-5H,6-7H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9447 kcal/mol

Physical Properties
Molecular Weight: 292.315 g/mol	logS: -3.54981	SlogP: 1.5231	Reactive groups: 0

Topological Properties
Globularity: 0.0403138	Sterimol/B1: 2.62431	Sterimol/B2: 3.67167	Sterimol/B3: 4.23101
Sterimol/B4: 4.72576	Sterimol/L: 16.4392

Surface and Volume Properties
Accessible surface: 500.952	Positive charged surface: 263.065	Negative charged surface: 237.887	Volume: 251.625
Hydrophobic surface: 286.153	Hydrophilic surface: 214.799

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.