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MMsINC code: MMs02440235

Type: Neutral
Formula: C₉H₁₄N₄O₄S

SMILES:

S=C(N)c1n(cnc1N)C1OC(CO)C(O)C1O

InChI:

InChI=1/C9H14N4O4S/c10-7-4(8(11)18)13(2-12-7)9-6(16)5(15)3(1-14)17-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,18)/t3-,5+,6+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.574 kcal/mol

Physical Properties
Molecular Weight: 274.301 g/mol	logS: -0.93827	SlogP: -2.1935	Reactive groups: 0

Topological Properties
Globularity: 0.086935	Sterimol/B1: 2.37841	Sterimol/B2: 3.04017	Sterimol/B3: 3.49227
Sterimol/B4: 6.38095	Sterimol/L: 12.8367

Surface and Volume Properties
Accessible surface: 434.975	Positive charged surface: 283.347	Negative charged surface: 151.628	Volume: 225
Hydrophobic surface: 109.721	Hydrophilic surface: 325.254

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02440236
NCID-ZINC05103899