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| SMILES: | s1cc(nc1C1OC(CO)C(O)C1O)C(NC(CCC(=O)N)C(=O)[O-])=N |
| InChI: | InChI=1/C14H20N4O7S/c15-8(20)2-1-5(14(23)24)17-12(16)6-4-26-13(18-6)11-10(22)9(21)7(3-19)25-11/h4-5,7,9-11,19,21-22H,1-3H2,(H2,15,20)(H2,16,17)(H,23,24)/p-1/t5-,7-,9+,10-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=71.2273 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.393 g/mol | logS: -0.8621 | SlogP: -3.30843 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10507 | Sterimol/B1: 2.82256 | Sterimol/B2: 3.91794 | Sterimol/B3: 5.7193 | |||
| Sterimol/B4: 5.84505 | Sterimol/L: 15.9895 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 603.777 | Positive charged surface: 364.446 | Negative charged surface: 239.331 | Volume: 322.125 | |||
| Hydrophobic surface: 237.586 | Hydrophilic surface: 366.191 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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