Type: Neutral
Formula: C11H14N4O4S
SMILES: |
S=C1N=CNc2n(cnc12)C1OC(CO)C(OC)C1O |
InChI: |
InChI=1/C11H14N4O4S/c1-18-8-5(2-16)19-11(7(8)17)15-4-14-6-9(15)12-3-13-10(6)20/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,20)/t5-,7-,8+,11+/m1/s1 |
MOE's Descriptors
Physical Properties | | | |
Molecular Weight: 298.323 g/mol | logS: -2.21319 | SlogP: -0.6265 | Reactive groups: 0 |
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Topological Properties | | | |
Globularity: 0.0975935 | Sterimol/B1: 2.22737 | Sterimol/B2: 3.45507 | Sterimol/B3: 4.32199 |
Sterimol/B4: 6.86551 | Sterimol/L: 13.5646 | | | |
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Surface and Volume Properties | | | |
Accessible surface: 489.877 | Positive charged surface: 333.949 | Negative charged surface: 155.927 | Volume: 249.5 |
Hydrophobic surface: 231.819 | Hydrophilic surface: 258.058 | | |
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Pharmacophoric Properties | | | |
Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 |
Chiral centers: 4 | | | |
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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. | | | |