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| SMILES: | S=C1NC(=O)C(=CN1C1OC(CO)C(O)C1O)C[NH2+]C |
| InChI: | InChI=1/C11H17N3O5S/c1-12-2-5-3-14(11(20)13-9(5)18)10-8(17)7(16)6(4-15)19-10/h3,6-8,10,12,15-17H,2,4H2,1H3,(H,13,18,20)/p+1/t6-,7+,8+,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=22.1658 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 304.347 g/mol | logS: -1.09569 | SlogP: -3.7808 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0771679 | Sterimol/B1: 2.95441 | Sterimol/B2: 3.6461 | Sterimol/B3: 3.7463 | |||
| Sterimol/B4: 7.48933 | Sterimol/L: 13.9439 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 501.384 | Positive charged surface: 349.463 | Negative charged surface: 151.921 | Volume: 262.75 | |||
| Hydrophobic surface: 209.256 | Hydrophilic surface: 292.128 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| 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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