MMsINC Database Search


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MMsINC code: MMs00469827

Type: Neutral
Formula: C₉H₁₂N₂O₅S

SMILES:

S=C1NC(=O)C=CN1C1OC(CO)C(O)C1O

InChI:

InChI=1/C9H12N2O5S/c12-3-4-6(14)7(15)8(16-4)11-2-1-5(13)10-9(11)17/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,17)/t4-,6-,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7058 kcal/mol

Physical Properties
Molecular Weight: 260.27 g/mol	logS: -1.34355	SlogP: -2.3442	Reactive groups: 0

Topological Properties
Globularity: 0.136345	Sterimol/B1: 2.4152	Sterimol/B2: 4.00163	Sterimol/B3: 4.44867
Sterimol/B4: 4.69885	Sterimol/L: 12.2666

Surface and Volume Properties
Accessible surface: 420.718	Positive charged surface: 255.882	Negative charged surface: 164.835	Volume: 209.5
Hydrophobic surface: 150.985	Hydrophilic surface: 269.733

Pharmacophoric Properties
Hydrogen bond donors: 4	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.