MMsINC Database Search


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MMsINC code: MMs00265668

Type: Neutral
Formula: C₁₂H₁₃FN₂O₂S

SMILES:

S(CCN)C1CC(=O)N(C1=O)c1ccc(F)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3676 kcal/mol

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

Topological Properties
Globularity: 0.0616343	Sterimol/B1: 2.1894	Sterimol/B2: 3.21357	Sterimol/B3: 3.61727
Sterimol/B4: 6.23464	Sterimol/L: 14.466

Surface and Volume Properties
Accessible surface: 480.076	Positive charged surface: 279.218	Negative charged surface: 200.858	Volume: 234.375
Hydrophobic surface: 321.393	Hydrophilic surface: 158.683

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

MMs00265669
ASINEX-ZINC02221479