MMsINC Database Search


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MMsINC code: MMs00332974

Type: Neutral
Formula: C₁₀H₉FN₂O₂S

SMILES:

S1C(Nc2ccc(F)cc2)C(=O)N(C)C1=O

InChI:

InChI=1/C10H9FN2O2S/c1-13-9(14)8(16-10(13)15)12-7-4-2-6(11)3-5-7/h2-5,8,12H,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6663 kcal/mol

Physical Properties
Molecular Weight: 240.258 g/mol	logS: -3.00762	SlogP: 1.8889	Reactive groups: 0

Topological Properties
Globularity: 0.102052	Sterimol/B1: 3.23708	Sterimol/B2: 3.57151	Sterimol/B3: 3.93012
Sterimol/B4: 3.94242	Sterimol/L: 13.1787

Surface and Volume Properties
Accessible surface: 412.562	Positive charged surface: 223.021	Negative charged surface: 189.541	Volume: 200.75
Hydrophobic surface: 279.915	Hydrophilic surface: 132.647

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.