MMsINC Database Search


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MMsINC code: MMs00511871

Type: Neutral
Formula: C₉H₁₃FN₂O₂S

SMILES:

S(=O)(=O)(Nc1cccc(F)c1C)N(C)C

InChI:

InChI=1/C9H13FN2O2S/c1-7-8(10)5-4-6-9(7)11-15(13,14)12(2)3/h4-6,11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.24649 kcal/mol

Physical Properties
Molecular Weight: 232.279 g/mol	logS: -1.45118	SlogP: 1.35242	Reactive groups: 0

Topological Properties
Globularity: 0.229001	Sterimol/B1: 1.969	Sterimol/B2: 3.32866	Sterimol/B3: 3.94656
Sterimol/B4: 6.80395	Sterimol/L: 10.7954

Surface and Volume Properties
Accessible surface: 397.523	Positive charged surface: 250.813	Negative charged surface: 146.71	Volume: 201.125
Hydrophobic surface: 324.705	Hydrophilic surface: 72.818

Pharmacophoric Properties
Hydrogen bond donors: 1	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.