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| SMILES: | S(CC1OC(n2c3ncnc(N)c3cc2)C(O)C1O)CCC(N)C(O)=O |
| InChI: | InChI=1/C15H21N5O5S/c16-8(15(23)24)2-4-26-5-9-10(21)11(22)14(25-9)20-3-1-7-12(17)18-6-19-13(7)20/h1,3,6,8-11,14,21-22H,2,4-5,16H2,(H,23,24)(H2,17,18,19)/t8-,9-,10+,11+,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=98.6648 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.429 g/mol | logS: -2.38883 | SlogP: -0.7366 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0599288 | Sterimol/B1: 2.62614 | Sterimol/B2: 2.96533 | Sterimol/B3: 4.72019 | |||
| Sterimol/B4: 7.17956 | Sterimol/L: 18.6883 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.801 | Positive charged surface: 448.819 | Negative charged surface: 181.969 | Volume: 334.125 | |||
| Hydrophobic surface: 252.288 | Hydrophilic surface: 383.513 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.