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| SMILES: | S(CC(=O)NC1CC(N(CC1)C(=O)C1[NH2+]CCC1)C(=O)NC(C(C)C)C(OC)=O) C |
| InChI: | InChI=1/C20H34N4O5S/c1-12(2)17(20(28)29-3)23-18(26)15-10-13(22-16(25)11-30-4)7-9-24(15)19(27)14-6-5-8-21-14/h12-15,17,21H,5-11H2,1-4H3,(H,22,25)(H,23,26)/p+1/t13-,14+,15-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=69.0087 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 443.589 g/mol | logS: -2.98037 | SlogP: -1.1352 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0930963 | Sterimol/B1: 2.62721 | Sterimol/B2: 3.2592 | Sterimol/B3: 4.90643 | |||
| Sterimol/B4: 12.1855 | Sterimol/L: 18.7311 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 739.965 | Positive charged surface: 548.795 | Negative charged surface: 191.17 | Volume: 431.125 | |||
| Hydrophobic surface: 527.361 | Hydrophilic surface: 212.604 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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