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| SMILES: | S(CC#C)c1nc(N)c2ncn(c2n1)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C13H14N5O4S/c1-2-3-23-13-16-10(14)7-11(17-13)18(5-15-7)12-9(21)8(20)6(4-19)22-12/h1,5-6,8-9,12,19-20H,3-4H2,(H2,14,16,17)/q-1/t6-,8+,9+,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=40.4073 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.352 g/mol | logS: -3.57599 | SlogP: -0.720992 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0481919 | Sterimol/B1: 2.18549 | Sterimol/B2: 3.13324 | Sterimol/B3: 4.42257 | |||
| Sterimol/B4: 8.00447 | Sterimol/L: 17.1622 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 558.63 | Positive charged surface: 326.389 | Negative charged surface: 232.24 | Volume: 285.375 | |||
| Hydrophobic surface: 263.135 | Hydrophilic surface: 295.495 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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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