MMsINC Database Search


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MMsINC code: MMs02019694

Type: Neutral
Formula: C₁₄H₁₃F₂N₃OS

SMILES:

S=C(Nc1ccc(OC(F)F)cc1)NCc1cccnc1

InChI:

InChI=1/C14H13F2N3OS/c15-13(16)20-12-5-3-11(4-6-12)19-14(21)18-9-10-2-1-7-17-8-10/h1-8,13H,9H2,(H2,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7212 kcal/mol

Physical Properties
Molecular Weight: 309.34 g/mol	logS: -3.28884	SlogP: 3.8559	Reactive groups: 0

Topological Properties
Globularity: 0.0334518	Sterimol/B1: 2.23653	Sterimol/B2: 3.75649	Sterimol/B3: 3.83072
Sterimol/B4: 4.47573	Sterimol/L: 18.2816

Surface and Volume Properties
Accessible surface: 521.107	Positive charged surface: 303.9	Negative charged surface: 217.206	Volume: 268
Hydrophobic surface: 327.205	Hydrophilic surface: 193.902

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.