MMsINC Database Search


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MMsINC code: MMs01328894

Type: Neutral
Formula: C₁₉H₁₄F₃NO₃S

SMILES:

s1c2c(nc1CCC(OCC(=O)c1cc(ccc1)C(F)(F)F)=O)cccc2

InChI:

InChI=1/C19H14F3NO3S/c20-19(21,22)13-5-3-4-12(10-13)15(24)11-26-18(25)9-8-17-23-14-6-1-2-7-16(14)27-17/h1-7,10H,8-9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0945 kcal/mol

Physical Properties
Molecular Weight: 393.385 g/mol	logS: -5.38273	SlogP: 4.98527	Reactive groups: 1

Topological Properties
Globularity: 0.0236246	Sterimol/B1: 3.00217	Sterimol/B2: 3.21963	Sterimol/B3: 4.8573
Sterimol/B4: 5.07796	Sterimol/L: 21.6396

Surface and Volume Properties
Accessible surface: 639.063	Positive charged surface: 292.15	Negative charged surface: 346.913	Volume: 328.125
Hydrophobic surface: 440.831	Hydrophilic surface: 198.232

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.