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| SMILES: | S(NC(=O)NC(Cc1ccc(OC)cc1)C(=O)NC1C([O-])C(OC1CO)n1c2ncnc(N(C )C)c2nc1)c1ccccc1 |
| InChI: | InChI=1/C29H33N8O6S/c1-36(2)25-23-26(31-15-30-25)37(16-32-23)28-24(39)22(21(14-38)43-28)34-27(40)20(13-17-9-11-18(42-3)12-10-17)33-29(41)35-44-19-7-5-4-6-8-19/h4-12,15-16,20-22,24,28,38H,13-14H2,1-3H3,(H,34,40)(H2,33,35,41)/q-1/t20-,21+,22-,24+,28+/m1/s1 |
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Potential Energy Epot(MMFF94)=111.837 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 621.699 g/mol | logS: -6.43704 | SlogP: 1.78777 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0420617 | Sterimol/B1: 3.95726 | Sterimol/B2: 4.75005 | Sterimol/B3: 5.25517 | |||
| Sterimol/B4: 7.51673 | Sterimol/L: 24.6553 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 911.142 | Positive charged surface: 624.071 | Negative charged surface: 287.071 | Volume: 567.875 | |||
| Hydrophobic surface: 671.971 | Hydrophilic surface: 239.171 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | Acid groups: 1 | 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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