MMsINC Database Search


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MMsINC code: MMs01509221

Type: Neutral
Formula: C₁₉H₁₅F₃N₂O₃S

SMILES:

S(CCC(N1C(=O)c2c(cccc2)C1=O)C(=O)Nc1ccc(F)c(F)c1F)C

InChI:

InChI=1/C19H15F3N2O3S/c1-28-9-8-14(17(25)23-13-7-6-12(20)15(21)16(13)22)24-18(26)10-4-2-3-5-11(10)19(24)27/h2-7,14H,8-9H2,1H3,(H,23,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.444 kcal/mol

Physical Properties
Molecular Weight: 408.4 g/mol	logS: -6.00975	SlogP: 3.4603	Reactive groups: 0

Topological Properties
Globularity: 0.0827197	Sterimol/B1: 2.37504	Sterimol/B2: 3.56254	Sterimol/B3: 4.69082
Sterimol/B4: 10.2329	Sterimol/L: 15.8873

Surface and Volume Properties
Accessible surface: 623.404	Positive charged surface: 297.449	Negative charged surface: 325.955	Volume: 338
Hydrophobic surface: 498.524	Hydrophilic surface: 124.88

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.