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| SMILES: | S(CCC(Nc1ncnc2c1c(ccc2)C(=O)[O-])C(=O)[O-])C |
| InChI: | InChI=1/C14H15N3O4S/c1-22-6-5-10(14(20)21)17-12-11-8(13(18)19)3-2-4-9(11)15-7-16-12/h2-4,7,10H,5-6H2,1H3,(H,18,19)(H,20,21)(H,15,16,17)/p-2/t10-/m1/s1 |
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Potential Energy Epot(MMFF94)=70.7625 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 319.341 g/mol | logS: -3.92193 | SlogP: -0.7232 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100292 | Sterimol/B1: 2.40664 | Sterimol/B2: 3.3101 | Sterimol/B3: 5.42707 | |||
| Sterimol/B4: 7.29963 | Sterimol/L: 14.6629 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 523.442 | Positive charged surface: 267.413 | Negative charged surface: 250.909 | Volume: 275.25 | |||
| Hydrophobic surface: 282.26 | Hydrophilic surface: 241.182 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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