MMsINC Database Search


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MMsINC code: MMs02640308

Type: Neutral
Formula: C₁₇H₁₄F₃N₃S

SMILES:

s1cccc1-c1nc(nc(c1)C(F)(F)F)NCCc1ccccc1

InChI:

InChI=1/C17H14F3N3S/c18-17(19,20)15-11-13(14-7-4-10-24-14)22-16(23-15)21-9-8-12-5-2-1-3-6-12/h1-7,10-11H,8-9H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3135 kcal/mol

Physical Properties
Molecular Weight: 349.38 g/mol	logS: -5.74251	SlogP: 5.18997	Reactive groups: 0

Topological Properties
Globularity: 0.0416295	Sterimol/B1: 3.6172	Sterimol/B2: 3.61783	Sterimol/B3: 4.70487
Sterimol/B4: 5.53675	Sterimol/L: 18.5525

Surface and Volume Properties
Accessible surface: 592.981	Positive charged surface: 270.465	Negative charged surface: 322.516	Volume: 302
Hydrophobic surface: 432.038	Hydrophilic surface: 160.943

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

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Ions/Tautomers related molecules: no related molecules available.