MMsINC Database Search


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MMsINC code: MMs02340725

Type: Neutral
Formula: C₁₀H₁₃FN₂O₇S

SMILES:

S(OC1CC(OC1CO)N1C=C(F)C(=O)NC1=O)(=O)(=O)C

InChI:

InChI=1/C10H13FN2O7S/c1-21(17,18)20-6-2-8(19-7(6)4-14)13-3-5(11)9(15)12-10(13)16/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4048 kcal/mol

Physical Properties
Molecular Weight: 324.285 g/mol	logS: -1.23347	SlogP: -1.0899	Reactive groups: 0

Topological Properties
Globularity: 0.0718169	Sterimol/B1: 3.60884	Sterimol/B2: 3.66821	Sterimol/B3: 3.7696
Sterimol/B4: 6.2124	Sterimol/L: 14.5011

Surface and Volume Properties
Accessible surface: 478.322	Positive charged surface: 251.791	Negative charged surface: 226.531	Volume: 241.375
Hydrophobic surface: 227.154	Hydrophilic surface: 251.168

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.