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| SMILES: | s1c2c(nc1Nc1ccccc1)C(CC(=O)NC(C)C)C1(C(C2)C(CO)(C)C(O)CC1)C |
| InChI: | InChI=1/C25H35N3O3S/c1-15(2)26-21(31)12-17-22-18(32-23(28-22)27-16-8-6-5-7-9-16)13-19-24(17,3)11-10-20(30)25(19,4)14-29/h5-9,15,17,19-20,29-30H,10-14H2,1-4H3,(H,26,31)(H,27,28)/t17-,19+,20-,24+,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=203.605 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 457.639 g/mol | logS: -4.67806 | SlogP: 4.21687 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0726564 | Sterimol/B1: 3.61069 | Sterimol/B2: 3.74503 | Sterimol/B3: 4.31628 | |||
| Sterimol/B4: 10.7846 | Sterimol/L: 16.7203 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.739 | Positive charged surface: 481.378 | Negative charged surface: 230.361 | Volume: 438.75 | |||
| Hydrophobic surface: 508.283 | Hydrophilic surface: 203.456 | |||||
| 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: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.