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| SMILES: | S(CC1OC(n2c3ncnc(N)c3cc2)C([O-])C1O)C |
| InChI: | InChI=1/C12H15N4O3S/c1-20-4-7-8(17)9(18)12(19-7)16-3-2-6-10(13)14-5-15-11(6)16/h2-3,5,7-9,12,17H,4H2,1H3,(H2,13,14,15)/q-1/t7-,8-,9-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=46.6797 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 295.343 g/mol | logS: -2.57138 | SlogP: 0.5294 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0982794 | Sterimol/B1: 2.2019 | Sterimol/B2: 3.04062 | Sterimol/B3: 4.15617 | |||
| Sterimol/B4: 7.64867 | Sterimol/L: 15.0185 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 505.635 | Positive charged surface: 302.804 | Negative charged surface: 197.921 | Volume: 257.75 | |||
| Hydrophobic surface: 242.263 | Hydrophilic surface: 263.372 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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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