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MMsINC code: MMs00533404

Type: Neutral
Formula: C₁₂H₁₃FN₂O₂S

SMILES:

S(CCN)C1CC(=O)N(C1=O)c1cc(F)ccc1

InChI:

InChI=1/C12H13FN2O2S/c13-8-2-1-3-9(6-8)15-11(16)7-10(12(15)17)18-5-4-14/h1-3,6,10H,4-5,7,14H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2615 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -2.87727	SlogP: 1.1495	Reactive groups: 0

Topological Properties
Globularity: 0.0629054	Sterimol/B1: 2.2167	Sterimol/B2: 2.40218	Sterimol/B3: 3.7143
Sterimol/B4: 7.06901	Sterimol/L: 14.4412

Surface and Volume Properties
Accessible surface: 479.894	Positive charged surface: 278.292	Negative charged surface: 201.602	Volume: 235.625
Hydrophobic surface: 321.105	Hydrophilic surface: 158.789

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00533405
CHEMBLOCK-ZINC02727639