MMsINC Database Search


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MMsINC code: MMs00556498

Type: Neutral
Formula: C₁₃H₁₅FN₂O₄S

SMILES:

S(=O)(=O)(C)C1C(N(CCN)C(=O)C1=O)c1ccc(F)cc1

InChI:

InChI=1/C13H15FN2O4S/c1-21(19,20)12-10(8-2-4-9(14)5-3-8)16(7-6-15)13(18)11(12)17/h2-5,10,12H,6-7,15H2,1H3/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5776 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -2.00272	SlogP: -0.2545	Reactive groups: 0

Topological Properties
Globularity: 0.264675	Sterimol/B1: 3.68073	Sterimol/B2: 4.11355	Sterimol/B3: 4.95836
Sterimol/B4: 6.57042	Sterimol/L: 11.9716

Surface and Volume Properties
Accessible surface: 496.31	Positive charged surface: 260.378	Negative charged surface: 235.932	Volume: 263.25
Hydrophobic surface: 306.334	Hydrophilic surface: 189.976

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00556499
CHEMBLOCK-ZINC04553256