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| SMILES: | S(CC1c2c(NC1=O)cccc2)CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC( =O)[O-] |
| InChI: | InChI=1/C19H24N4O7S/c20-12(19(29)30)5-6-15(24)22-14(18(28)21-7-16(25)26)9-31-8-11-10-3-1-2-4-13(10)23-17(11)27/h1-4,11-12,14H,5-9,20H2,(H,21,28)(H,22,24)(H,23,27)(H,25,26)(H,29,30)/p-1/t11-,12-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=65.0916 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 451.48 g/mol | logS: -3.24566 | SlogP: -4.053 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0396322 | Sterimol/B1: 2.43172 | Sterimol/B2: 4.59321 | Sterimol/B3: 5.70616 | |||
| Sterimol/B4: 9.65655 | Sterimol/L: 20.2373 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 750.511 | Positive charged surface: 435.606 | Negative charged surface: 314.904 | Volume: 395.75 | |||
| Hydrophobic surface: 344.116 | Hydrophilic surface: 406.395 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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