MMsINC Database Search


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MMsINC code: MMs03782775

Type: Neutral
Formula: C₉H₁₂N₂O₅S

SMILES:

S1C(CO)C(OC1N1C=CC(=O)NC1=O)CO

InChI:

InChI=1/C9H12N2O5S/c12-3-5-6(4-13)17-9(16-5)11-2-1-7(14)10-8(11)15/h1-2,5-6,9,12-13H,3-4H2,(H,10,14,15)/t5-,6-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5384 kcal/mol

Physical Properties
Molecular Weight: 260.27 g/mol	logS: -0.62183	SlogP: -1.1793	Reactive groups: 0

Topological Properties
Globularity: 0.117229	Sterimol/B1: 3.26533	Sterimol/B2: 3.32365	Sterimol/B3: 3.57305
Sterimol/B4: 5.53049	Sterimol/L: 12.5231

Surface and Volume Properties
Accessible surface: 425.304	Positive charged surface: 277.533	Negative charged surface: 147.77	Volume: 211
Hydrophobic surface: 185.361	Hydrophilic surface: 239.943

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.