MMsINC Database Search


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MMsINC code: MMs02164993

Type: Neutral
Formula: C₁₄H₁₂F₃N₃S

SMILES:

S=C(Nc1cc(ccc1)C(F)(F)F)NCc1cccnc1

InChI:

InChI=1/C14H12F3N3S/c15-14(16,17)11-4-1-5-12(7-11)20-13(21)19-9-10-3-2-6-18-8-10/h1-8H,9H2,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5564 kcal/mol

Physical Properties
Molecular Weight: 311.331 g/mol	logS: -4.21114	SlogP: 4.1649	Reactive groups: 0

Topological Properties
Globularity: 0.0419922	Sterimol/B1: 2.63069	Sterimol/B2: 3.02473	Sterimol/B3: 3.98782
Sterimol/B4: 6.0017	Sterimol/L: 16.3554

Surface and Volume Properties
Accessible surface: 518.586	Positive charged surface: 267.072	Negative charged surface: 251.513	Volume: 261.75
Hydrophobic surface: 312.985	Hydrophilic surface: 205.601

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.