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MMsINC code: MMs02390572

Type: Neutral
Formula: C₁₁H₁₄N₄O₄S

SMILES:

S(C)c1nc2n(cnc2cn1)C1OC(CO)C(O)C1O

InChI:

InChI=1/C11H14N4O4S/c1-20-11-12-2-5-9(14-11)15(4-13-5)10-8(18)7(17)6(3-16)19-10/h2,4,6-8,10,16-18H,3H2,1H3/t6-,7+,8+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2275 kcal/mol

Physical Properties
Molecular Weight: 298.323 g/mol	logS: -2.55368	SlogP: -0.7448	Reactive groups: 0

Topological Properties
Globularity: 0.0758586	Sterimol/B1: 2.85789	Sterimol/B2: 3.11518	Sterimol/B3: 4.46682
Sterimol/B4: 5.49198	Sterimol/L: 15.507

Surface and Volume Properties
Accessible surface: 504.281	Positive charged surface: 359.381	Negative charged surface: 144.9	Volume: 251.5
Hydrophobic surface: 275.243	Hydrophilic surface: 229.038

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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

MMs02390573
NCID-ZINC04537224