MMsINC Database Search


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MMsINC code: MMs02130930

Type: Neutral
Formula: C₉H₁₀FN₃OS

SMILES:

S=C(Nc1cc(F)ccc1)NNC(=O)C

InChI:

InChI=1/C9H10FN3OS/c1-6(14)12-13-9(15)11-8-4-2-3-7(10)5-8/h2-5H,1H3,(H,12,14)(H2,11,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4348 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.05009	SlogP: 1.1632	Reactive groups: 0

Topological Properties
Globularity: 0.0282876	Sterimol/B1: 2.54128	Sterimol/B2: 3.18723	Sterimol/B3: 3.61789
Sterimol/B4: 5.65579	Sterimol/L: 14.1644

Surface and Volume Properties
Accessible surface: 425.442	Positive charged surface: 208.337	Negative charged surface: 217.105	Volume: 198
Hydrophobic surface: 273.317	Hydrophilic surface: 152.125

Pharmacophoric Properties
Hydrogen bond donors: 3	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.