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| SMILES: | s1c2c(nc1NCc1ccccc1)C(CC(=O)NCc1ccccc1)C1(C(C2)C(CO)(C)C(O)C C1)C |
| InChI: | InChI=1/C30H37N3O3S/c1-29-14-13-25(35)30(2,19-34)24(29)16-23-27(33-28(37-23)32-18-21-11-7-4-8-12-21)22(29)15-26(36)31-17-20-9-5-3-6-10-20/h3-12,22,24-25,34-35H,13-19H2,1-2H3,(H,31,36)(H,32,33)/t22-,24+,25-,29+,30+/m1/s1 |
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Potential Energy Epot(MMFF94)=197.903 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 519.71 g/mol | logS: -5.73558 | SlogP: 5.40997 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.072062 | Sterimol/B1: 2.64115 | Sterimol/B2: 4.99633 | Sterimol/B3: 7.18589 | |||
| Sterimol/B4: 8.34258 | Sterimol/L: 18.4681 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 822.749 | Positive charged surface: 535.868 | Negative charged surface: 286.881 | Volume: 499.25 | |||
| Hydrophobic surface: 647.498 | Hydrophilic surface: 175.251 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.