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MMsINC code: MMs02390157

Type: Neutral
Formula: C₉H₁₃N₂O₈PS

SMILES:

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

InChI:

InChI=1/C9H13N2O8PS/c12-6-4(3-18-20(15,16)17)19-8(7(6)13)11-2-1-5(21)10-9(11)14/h1-2,4,6-8,12-13H,3H2,(H,10,14,21)(H2,15,16,17)/t4-,6+,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.8767 kcal/mol

Physical Properties
Molecular Weight: 340.249 g/mol	logS: -0.91251	SlogP: -2.6615	Reactive groups: 0

Topological Properties
Globularity: 0.086939	Sterimol/B1: 3.06092	Sterimol/B2: 3.45195	Sterimol/B3: 3.78121
Sterimol/B4: 7.81156	Sterimol/L: 13.7534

Surface and Volume Properties
Accessible surface: 515.543	Positive charged surface: 262.786	Negative charged surface: 252.756	Volume: 252.125
Hydrophobic surface: 130.091	Hydrophilic surface: 385.452

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 9	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

MMs02390158
NCID-ZINC04533616