MMsINC Database Search


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MMsINC code: MMs01995685

Type: Neutral
Formula: C₁₂H₁₁FN₂O₃S

SMILES:

S1C(C(C(=O)Nc2ccc(F)cc2)C)C(=O)NC1=O

InChI:

InChI=1/C12H11FN2O3S/c1-6(9-11(17)15-12(18)19-9)10(16)14-8-4-2-7(13)3-5-8/h2-6,9H,1H3,(H,14,16)(H,15,17,18)/t6-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2705 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -3.7222	SlogP: 1.7519	Reactive groups: 0

Topological Properties
Globularity: 0.0752506	Sterimol/B1: 2.2855	Sterimol/B2: 3.73375	Sterimol/B3: 4.16818
Sterimol/B4: 5.48654	Sterimol/L: 14.4933

Surface and Volume Properties
Accessible surface: 461.891	Positive charged surface: 223.436	Negative charged surface: 238.456	Volume: 232.25
Hydrophobic surface: 258.547	Hydrophilic surface: 203.344

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.