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| SMILES: | s1c2c(nc1NC(=O)c1ccc(cc1)C(C)(C)C)C(CC(=O)N1CCC(CC1)C)C1(C(C 2)C(CO)(C)C(O)CC1)C |
| InChI: | InChI=1/C33H47N3O4S/c1-20-12-15-36(16-13-20)27(39)17-23-28-24(18-25-32(23,5)14-11-26(38)33(25,6)19-37)41-30(34-28)35-29(40)21-7-9-22(10-8-21)31(2,3)4/h7-10,20,23,25-26,37-38H,11-19H2,1-6H3,(H,34,35,40)/t23-,25+,26-,32+,33+/m1/s1 |
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Potential Energy Epot(MMFF94)=235.36 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 581.822 g/mol | logS: -7.55627 | SlogP: 5.75697 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0482561 | Sterimol/B1: 2.17342 | Sterimol/B2: 2.76348 | Sterimol/B3: 5.15329 | |||
| Sterimol/B4: 11.7382 | Sterimol/L: 21.6739 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 877.28 | Positive charged surface: 618.966 | Negative charged surface: 258.314 | Volume: 566.25 | |||
| Hydrophobic surface: 636.582 | Hydrophilic surface: 240.698 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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.