MMsINC Database Search


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MMsINC code: MMs01316430

Type: Neutral
Formula: C₂₀H₁₄F₃N₃OS

SMILES:

s1ccnc1NC(c1ccc2c(nccc2)c1O)c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C20H14F3N3OS/c21-20(22,23)14-6-3-13(4-7-14)16(26-19-25-10-11-28-19)15-8-5-12-2-1-9-24-17(12)18(15)27/h1-11,16,27H,(H,25,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3003 kcal/mol

Physical Properties
Molecular Weight: 401.412 g/mol	logS: -5.47165	SlogP: 6.0242	Reactive groups: 0

Topological Properties
Globularity: 0.198545	Sterimol/B1: 2.19515	Sterimol/B2: 3.96475	Sterimol/B3: 4.32249
Sterimol/B4: 11.1081	Sterimol/L: 14.3915

Surface and Volume Properties
Accessible surface: 604.046	Positive charged surface: 298.127	Negative charged surface: 300.899	Volume: 339
Hydrophobic surface: 418.897	Hydrophilic surface: 185.149

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.