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MMsINC code: MMs02416277

Type: Neutral
Formula: C₁₁H₁₄N₄O₄S

SMILES:

S=C1N(C=Nc2n(cnc12)C1OC(CO)C(O)C1O)C

InChI:

InChI=1/C11H14N4O4S/c1-14-3-13-9-6(11(14)20)12-4-15(9)10-8(18)7(17)5(2-16)19-10/h3-5,7-8,10,16-18H,2H2,1H3/t5-,7+,8-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.179 kcal/mol

Physical Properties
Molecular Weight: 298.323 g/mol	logS: -1.76202	SlogP: -1.1292	Reactive groups: 0

Topological Properties
Globularity: 0.0571997	Sterimol/B1: 3.35047	Sterimol/B2: 3.60952	Sterimol/B3: 3.99597
Sterimol/B4: 4.77946	Sterimol/L: 14.1999

Surface and Volume Properties
Accessible surface: 477.387	Positive charged surface: 338.015	Negative charged surface: 139.372	Volume: 249
Hydrophobic surface: 220.918	Hydrophilic surface: 256.469

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: no related molecules available.