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| SMILES: | s1cccc1-c1nc2c(nc1Nc1ccc(cc1)CC(=O)NC(CCC(=O)[O-])C(=O)[O-]) cccc2 |
| InChI: | InChI=1/C25H22N4O5S/c30-21(27-19(25(33)34)11-12-22(31)32)14-15-7-9-16(10-8-15)26-24-23(20-6-3-13-35-20)28-17-4-1-2-5-18(17)29-24/h1-10,13,19H,11-12,14H2,(H,26,29)(H,27,30)(H,31,32)(H,33,34)/p-2/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=129.687 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 488.524 g/mol | logS: -5.43726 | SlogP: 1.40917 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.034272 | Sterimol/B1: 2.73167 | Sterimol/B2: 3.90621 | Sterimol/B3: 4.64384 | |||
| Sterimol/B4: 10.8145 | Sterimol/L: 20.3327 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 789.697 | Positive charged surface: 391.553 | Negative charged surface: 398.144 | Volume: 436.25 | |||
| Hydrophobic surface: 539.043 | Hydrophilic surface: 250.654 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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