MMsINC Database Search


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MMsINC code: MMs00896271

Type: Neutral
Formula: C₁₃H₁₆N₂O₄S

SMILES:

S(=O)(=O)(NCCC(C)C)c1cc2c(NC(=O)C2=O)cc1

InChI:

InChI=1/C13H16N2O4S/c1-8(2)5-6-14-20(18,19)9-3-4-11-10(7-9)12(16)13(17)15-11/h3-4,7-8,14H,5-6H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.423 kcal/mol

Physical Properties
Molecular Weight: 296.347 g/mol	logS: -3.43812	SlogP: 1.1458	Reactive groups: 0

Topological Properties
Globularity: 0.103855	Sterimol/B1: 3.35967	Sterimol/B2: 3.56568	Sterimol/B3: 4.65359
Sterimol/B4: 6.73541	Sterimol/L: 14.2039

Surface and Volume Properties
Accessible surface: 514.672	Positive charged surface: 289.979	Negative charged surface: 224.692	Volume: 260.125
Hydrophobic surface: 256.069	Hydrophilic surface: 258.603

Pharmacophoric Properties
Hydrogen bond donors: 2	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.