MMsINC Database Search


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MMsINC code: MMs00646295

Type: Neutral
Formula: C₁₉H₁₄F₃N₃O₃S

SMILES:

S=C(Nc1cc(ccc1)C(F)(F)F)NC(=O)CCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C19H14F3N3O3S/c20-19(21,22)11-4-3-5-12(10-11)23-18(29)24-15(26)8-9-25-16(27)13-6-1-2-7-14(13)17(25)28/h1-7,10H,8-9H2,(H2,23,24,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.79 kcal/mol

Physical Properties
Molecular Weight: 421.399 g/mol	logS: -6.33312	SlogP: 3.5162	Reactive groups: 0

Topological Properties
Globularity: 0.025573	Sterimol/B1: 2.26867	Sterimol/B2: 4.11712	Sterimol/B3: 4.27584
Sterimol/B4: 4.49025	Sterimol/L: 21.1454

Surface and Volume Properties
Accessible surface: 649.862	Positive charged surface: 298.374	Negative charged surface: 351.488	Volume: 340.25
Hydrophobic surface: 358.16	Hydrophilic surface: 291.702

Pharmacophoric Properties
Hydrogen bond donors: 2	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.