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| SMILES: | S(C(C(OCC)=O)C)c1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1c2c(ccc1)ccc c2 |
| InChI: | InChI=1/C24H26N4O6S/c1-4-33-22(31)14(2)35-24-25-20-19(21(30)26-23(32)27(20)3)28(24)12-16(29)13-34-18-11-7-9-15-8-5-6-10-17(15)18/h5-11,14,16,29H,4,12-13H2,1-3H3,(H,26,30,32)/t14-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=50.6851 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 498.56 g/mol | logS: -7.00011 | SlogP: 3.0859 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0846033 | Sterimol/B1: 2.53317 | Sterimol/B2: 4.61993 | Sterimol/B3: 5.43757 | |||
| Sterimol/B4: 12.3999 | Sterimol/L: 20.0746 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 794.213 | Positive charged surface: 508.5 | Negative charged surface: 275.09 | Volume: 448.25 | |||
| Hydrophobic surface: 544.233 | Hydrophilic surface: 249.98 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.