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| SMILES: | s1c2CC3(C(C(O)C(CC3)C(C(=O)NCC[NH+]3CCOCC3)C)C(c2nc1NC(=O)CS (=O)(=O)c1ccccc1)C)C |
| InChI: | InChI=1/C30H42N4O6S2/c1-19(28(37)31-11-12-34-13-15-40-16-14-34)22-9-10-30(3)17-23-26(20(2)25(30)27(22)36)33-29(41-23)32-24(35)18-42(38,39)21-7-5-4-6-8-21/h4-8,19-20,22,25,27,36H,9-18H2,1-3H3,(H,31,37)(H,32,33,35)/p+1/t19-,20-,22-,25+,27-,30-/m0/s1 |
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Potential Energy Epot(MMFF94)=100.142 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 619.828 g/mol | logS: -5.54862 | SlogP: 1.27587 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0262499 | Sterimol/B1: 2.5612 | Sterimol/B2: 4.45426 | Sterimol/B3: 4.72094 | |||
| Sterimol/B4: 6.85937 | Sterimol/L: 29.6032 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 943.754 | Positive charged surface: 649.502 | Negative charged surface: 294.252 | Volume: 576.75 | |||
| Hydrophobic surface: 686.95 | Hydrophilic surface: 256.804 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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