MMsINC Database Search


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MMsINC code: MMs02028071

Type: Neutral
Formula: C₁₄H₁₆N₂O₄S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1cc2c(NC(=O)C2=O)cc1

InChI:

InChI=1/C14H16N2O4S/c17-13-11-8-10(6-7-12(11)15-14(13)18)21(19,20)16-9-4-2-1-3-5-9/h6-9,16H,1-5H2,(H,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.251 kcal/mol

Physical Properties
Molecular Weight: 308.358 g/mol	logS: -3.34984	SlogP: 1.4324	Reactive groups: 0

Topological Properties
Globularity: 0.148112	Sterimol/B1: 3.40382	Sterimol/B2: 3.57298	Sterimol/B3: 4.57391
Sterimol/B4: 6.66966	Sterimol/L: 13.2621

Surface and Volume Properties
Accessible surface: 502.979	Positive charged surface: 296.044	Negative charged surface: 206.934	Volume: 266.375
Hydrophobic surface: 293.337	Hydrophilic surface: 209.642

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.