MMsINC Database Search


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MMsINC code: MMs00501030

Type: Neutral
Formula: C₁₄H₉FN₂OS

SMILES:

SC1=Nc2c(cccc2)C(=O)N1c1ccc(F)cc1

InChI:

InChI=1/C14H9FN2OS/c15-9-5-7-10(8-6-9)17-13(18)11-3-1-2-4-12(11)16-14(17)19/h1-8H,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3425 kcal/mol

Physical Properties
Molecular Weight: 272.303 g/mol	logS: -5.24872	SlogP: 3.4034	Reactive groups: 0

Topological Properties
Globularity: 0.0812614	Sterimol/B1: 2.84072	Sterimol/B2: 3.62082	Sterimol/B3: 3.62422
Sterimol/B4: 6.47716	Sterimol/L: 14.4686

Surface and Volume Properties
Accessible surface: 459.207	Positive charged surface: 225.326	Negative charged surface: 233.881	Volume: 236.125
Hydrophobic surface: 370.394	Hydrophilic surface: 88.813

Pharmacophoric Properties
Hydrogen bond donors: 0	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.