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| SMILES: | s1c2c(nc1NCc1ccccc1)C(CC(=O)NCC[NH+](C)C)C1(C(C2)C(CO)(C)C(O )CC1)C |
| InChI: | InChI=1/C27H40N4O3S/c1-26-11-10-22(33)27(2,17-32)21(26)15-20-24(19(26)14-23(34)28-12-13-31(3)4)30-25(35-20)29-16-18-8-6-5-7-9-18/h5-9,19,21-22,32-33H,10-17H2,1-4H3,(H,28,34)(H,29,30)/p+1/t19-,21+,22-,26+,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=73.3759 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 501.716 g/mol | logS: -3.84118 | SlogP: 2.08787 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0698139 | Sterimol/B1: 2.10503 | Sterimol/B2: 6.23544 | Sterimol/B3: 6.25416 | |||
| Sterimol/B4: 6.65631 | Sterimol/L: 18.6589 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 810.966 | Positive charged surface: 598.792 | Negative charged surface: 212.174 | Volume: 500.625 | |||
| Hydrophobic surface: 602.512 | Hydrophilic surface: 208.454 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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