MMsINC Database Search


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MMsINC code: MMs02455440

Type: Neutral
Formula: C₁₁H₁₇FN₂O₆S

SMILES:

S(C(N1C=C(F)C(=O)NC1=O)C(O)C(O)C(O)CO)CC

InChI:

InChI=1/C11H17FN2O6S/c1-2-21-10(8(18)7(17)6(16)4-15)14-3-5(12)9(19)13-11(14)20/h3,6-8,10,15-18H,2,4H2,1H3,(H,13,19,20)/t6-,7-,8+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0388 kcal/mol

Physical Properties
Molecular Weight: 324.329 g/mol	logS: -1.08596	SlogP: -1.3878	Reactive groups: 0

Topological Properties
Globularity: 0.149222	Sterimol/B1: 2.27889	Sterimol/B2: 3.90789	Sterimol/B3: 4.18317
Sterimol/B4: 8.4768	Sterimol/L: 14.7178

Surface and Volume Properties
Accessible surface: 508.872	Positive charged surface: 316.201	Negative charged surface: 192.672	Volume: 264.25
Hydrophobic surface: 226.82	Hydrophilic surface: 282.052

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.