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| SMILES: | S(=O)(=O)(N1CC(N(CC1)C(=O)C1CC[NH2+]CC1)C(=O)NC(CC1CCCCC1)C( =O)N)c1ccccc1 |
| InChI: | InChI=1/C26H39N5O5S/c27-24(32)22(17-19-7-3-1-4-8-19)29-25(33)23-18-30(37(35,36)21-9-5-2-6-10-21)15-16-31(23)26(34)20-11-13-28-14-12-20/h2,5-6,9-10,19-20,22-23,28H,1,3-4,7-8,11-18H2,(H2,27,32)(H,29,33)/p+1/t22-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=66.0354 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 534.702 g/mol | logS: -5.01944 | SlogP: -0.198 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.152341 | Sterimol/B1: 3.3826 | Sterimol/B2: 5.90889 | Sterimol/B3: 6.52629 | |||
| Sterimol/B4: 7.24491 | Sterimol/L: 16.4236 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 794.072 | Positive charged surface: 566.154 | Negative charged surface: 227.918 | Volume: 509 | |||
| Hydrophobic surface: 543.433 | Hydrophilic surface: 250.639 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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