MMsINC Database Search


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MMsINC code: MMs01712939

Type: Neutral
Formula: C₁₄H₁₄N₂O₄S

SMILES:

S(=O)(=O)(CC)c1cc(NC(=O)c2ccncc2)c(O)cc1

InChI:

InChI=1/C14H14N2O4S/c1-2-21(19,20)11-3-4-13(17)12(9-11)16-14(18)10-5-7-15-8-6-10/h3-9,17H,2H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7723 kcal/mol

Physical Properties
Molecular Weight: 306.342 g/mol	logS: -2.20268	SlogP: 1.8331	Reactive groups: 0

Topological Properties
Globularity: 0.0302184	Sterimol/B1: 2.5005	Sterimol/B2: 2.57924	Sterimol/B3: 3.8678
Sterimol/B4: 7.74991	Sterimol/L: 15.1131

Surface and Volume Properties
Accessible surface: 517.996	Positive charged surface: 312.119	Negative charged surface: 205.877	Volume: 266.375
Hydrophobic surface: 345.071	Hydrophilic surface: 172.925

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.