MMsINC Database Search


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MMsINC code: MMs03782132

Type: Neutral
Formula: C₉H₁₁FN₂O₄S

SMILES:

S1C(CO)C(O)CC1N1C=C(F)C(=O)NC1=O

InChI:

InChI=1/C9H11FN2O4S/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3907 kcal/mol

Physical Properties
Molecular Weight: 262.261 g/mol	logS: -1.51444	SlogP: -0.3572	Reactive groups: 0

Topological Properties
Globularity: 0.144179	Sterimol/B1: 2.86494	Sterimol/B2: 3.08657	Sterimol/B3: 4.53009
Sterimol/B4: 4.94628	Sterimol/L: 12.3844

Surface and Volume Properties
Accessible surface: 415.406	Positive charged surface: 254.259	Negative charged surface: 161.147	Volume: 206.25
Hydrophobic surface: 197.784	Hydrophilic surface: 217.622

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.