MMsINC Database Search


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MMsINC code: MMs01798324

Type: Neutral
Formula: C₁₄H₁₀FN₃OS

SMILES:

S(CC(=O)c1ccc(F)cc1)c1[nH]c2cccnc2n1

InChI:

InChI=1/C14H10FN3OS/c15-10-5-3-9(4-6-10)12(19)8-20-14-17-11-2-1-7-16-13(11)18-14/h1-7H,8H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9593 kcal/mol

Physical Properties
Molecular Weight: 287.318 g/mol	logS: -5.80087	SlogP: 3.072	Reactive groups: 0

Topological Properties
Globularity: 0.00285959	Sterimol/B1: 2.37436	Sterimol/B2: 2.37475	Sterimol/B3: 3.58025
Sterimol/B4: 5.06638	Sterimol/L: 16.7769

Surface and Volume Properties
Accessible surface: 502.467	Positive charged surface: 267.667	Negative charged surface: 234.8	Volume: 251.25
Hydrophobic surface: 357.864	Hydrophilic surface: 144.603

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.