MMsINC Database Search


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MMsINC code: MMs02213293

Type: Neutral
Formula: C₉H₁₂N₂O₅S

SMILES:

S=C1NC(=O)N(C=C1)C1OC(CO)C(O)C1O

InChI:

InChI=1/C9H12N2O5S/c12-3-4-6(13)7(14)8(16-4)11-2-1-5(17)10-9(11)15/h1-2,4,6-8,12-14H,3H2,(H,10,15,17)/t4-,6+,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5162 kcal/mol

Physical Properties
Molecular Weight: 260.27 g/mol	logS: -1.12493	SlogP: -1.7083	Reactive groups: 0

Topological Properties
Globularity: 0.0977837	Sterimol/B1: 2.6234	Sterimol/B2: 3.18189	Sterimol/B3: 3.57302
Sterimol/B4: 6.43478	Sterimol/L: 12.3964

Surface and Volume Properties
Accessible surface: 426.811	Positive charged surface: 241.647	Negative charged surface: 185.164	Volume: 207.5
Hydrophobic surface: 141.869	Hydrophilic surface: 284.942

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.