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| SMILES: | S(CC(=O)c1ccccc1)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1[O-])N |
| InChI: | InChI=1/C18H18N5O5S/c19-18-21-15-12(16(22-18)29-7-10(25)9-4-2-1-3-5-9)20-8-23(15)17-14(27)13(26)11(6-24)28-17/h1-5,8,11,13-14,17,24,26H,6-7H2,(H2,19,21,22)/q-1/t11-,13+,14+,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=58.1735 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.438 g/mol | logS: -4.75659 | SlogP: 0.5287 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0488176 | Sterimol/B1: 3.12572 | Sterimol/B2: 4.68235 | Sterimol/B3: 4.80297 | |||
| Sterimol/B4: 4.82042 | Sterimol/L: 20.1917 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.137 | Positive charged surface: 407.689 | Negative charged surface: 262.449 | Volume: 353 | |||
| Hydrophobic surface: 363.194 | Hydrophilic surface: 306.943 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 1 | 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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