MMsINC Database Search


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MMsINC code: MMs00169830

Type: Neutral
Formula: C₁₃H₁₄N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)N2CCCC2)C(=O)c2c1cccc2

InChI:

InChI=1/C13H14N2O4S/c16-12(14-7-3-4-8-14)9-15-13(17)10-5-1-2-6-11(10)20(15,18)19/h1-2,5-6H,3-4,7-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6405 kcal/mol

Physical Properties
Molecular Weight: 294.331 g/mol	logS: -2.44543	SlogP: 0.4535	Reactive groups: 0

Topological Properties
Globularity: 0.0687018	Sterimol/B1: 2.89614	Sterimol/B2: 3.46698	Sterimol/B3: 3.52053
Sterimol/B4: 5.43944	Sterimol/L: 15.3153

Surface and Volume Properties
Accessible surface: 496.19	Positive charged surface: 290.749	Negative charged surface: 205.441	Volume: 251.25
Hydrophobic surface: 364.703	Hydrophilic surface: 131.487

Pharmacophoric Properties
Hydrogen bond donors: 0	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.