MMsINC Database Search


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MMsINC code: MMs03767752

Type: Neutral
Formula: C₉H₁₁FN₂O₄S

SMILES:

S=C1NC(=O)N(C=C1F)C1OC(CO)C(O)C1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2488 kcal/mol

Physical Properties
Molecular Weight: 262.261 g/mol	logS: -1.91848	SlogP: -0.273	Reactive groups: 0

Topological Properties
Globularity: 0.0997604	Sterimol/B1: 3.18521	Sterimol/B2: 3.37256	Sterimol/B3: 3.59317
Sterimol/B4: 5.23231	Sterimol/L: 12.3906

Surface and Volume Properties
Accessible surface: 426.489	Positive charged surface: 240.767	Negative charged surface: 185.722	Volume: 206.125
Hydrophobic surface: 177.949	Hydrophilic surface: 248.54

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.