MMsINC Database Search


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MMsINC code: MMs02222179

Type: Neutral
Formula: C₁₁H₁₆N₂O₅S

SMILES:

S(CC1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O)C

InChI:

InChI=1/C11H16N2O5S/c1-19-5-6-3-13(11(17)12-10(6)16)9-2-7(15)8(4-14)18-9/h3,7-9,14-15H,2,4-5H2,1H3,(H,12,16,17)/t7-,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5067 kcal/mol

Physical Properties
Molecular Weight: 288.324 g/mol	logS: -1.27743	SlogP: -0.7467	Reactive groups: 0

Topological Properties
Globularity: 0.0696016	Sterimol/B1: 3.15889	Sterimol/B2: 3.55649	Sterimol/B3: 3.79792
Sterimol/B4: 7.04812	Sterimol/L: 13.6605

Surface and Volume Properties
Accessible surface: 499.028	Positive charged surface: 331.131	Negative charged surface: 167.897	Volume: 246
Hydrophobic surface: 251.313	Hydrophilic surface: 247.715

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.