MMsINC Database Search


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MMsINC code: MMs02964197

Type: Neutral
Formula: C₁₃H₁₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc2c(NC(=O)C2=O)cc1

InChI:

InChI=1/C13H14N2O4S/c16-12-10-8-9(4-5-11(10)14-13(12)17)20(18,19)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7H2,(H,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9318 kcal/mol

Physical Properties
Molecular Weight: 294.331 g/mol	logS: -2.70843	SlogP: 0.996	Reactive groups: 0

Topological Properties
Globularity: 0.082504	Sterimol/B1: 2.54599	Sterimol/B2: 3.70929	Sterimol/B3: 3.91519
Sterimol/B4: 6.2192	Sterimol/L: 14.7537

Surface and Volume Properties
Accessible surface: 476.285	Positive charged surface: 282.514	Negative charged surface: 193.771	Volume: 247.5
Hydrophobic surface: 288.979	Hydrophilic surface: 187.306

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.