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| SMILES: | S=C1N=CNc2n(cnc12)C1OC(COP(OCCCC)(=O)[O-])C(O)C1[O-] |
| InChI: | InChI=1/C14H20N4O7PS/c1-2-3-4-23-26(21,22)24-5-8-10(19)11(20)14(25-8)18-7-17-9-12(18)15-6-16-13(9)27/h6-8,10-11,14,19H,2-5H2,1H3,(H,21,22)(H,15,16,27)/q-1/p-1/t8-,10-,11-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=38.9393 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.367 g/mol | logS: -3.18801 | SlogP: -0.6032 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0248773 | Sterimol/B1: 3.43618 | Sterimol/B2: 3.64756 | Sterimol/B3: 4.551 | |||
| Sterimol/B4: 6.04243 | Sterimol/L: 20.3125 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.427 | Positive charged surface: 375.682 | Negative charged surface: 271.744 | Volume: 338.5 | |||
| Hydrophobic surface: 338.799 | Hydrophilic surface: 308.628 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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