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MMsINC code: MMs02417538

Type: Neutral
Formula: C₁₁H₁₃N₄O₅PS

SMILES:

S(C)c1ncnc2n(cnc12)C1OC2C(OP(OC2)(O)=O)C1

InChI:

InChI=1/C11H13N4O5PS/c1-22-11-9-10(12-4-13-11)15(5-14-9)8-2-6-7(19-8)3-18-21(16,17)20-6/h4-8H,2-3H2,1H3,(H,16,17)/t6-,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.2726 kcal/mol

Physical Properties
Molecular Weight: 344.288 g/mol	logS: -3.15165	SlogP: 0.3768	Reactive groups: 0

Topological Properties
Globularity: 0.0385114	Sterimol/B1: 3.42801	Sterimol/B2: 3.44437	Sterimol/B3: 3.68544
Sterimol/B4: 4.76707	Sterimol/L: 17.4145

Surface and Volume Properties
Accessible surface: 523.563	Positive charged surface: 336.258	Negative charged surface: 187.306	Volume: 268
Hydrophobic surface: 273.707	Hydrophilic surface: 249.856

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 8	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

MMs02417539
NCID-ZINC04945809