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| SMILES: | SCCCNC(=O)C(NC(=O)CNC(=O)C(NC(=[NH2+])N)C1CCCCC1)C |
| InChI: | InChI=1/C17H32N6O3S/c1-11(15(25)20-8-5-9-27)22-13(24)10-21-16(26)14(23-17(18)19)12-6-3-2-4-7-12/h11-12,14,27H,2-10H2,1H3,(H,20,25)(H,21,26)(H,22,24)(H4,18,19,23)/p+1/t11-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=-31.9994 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.556 g/mol | logS: -4.09621 | SlogP: -2.3443 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0365466 | Sterimol/B1: 3.71091 | Sterimol/B2: 3.78285 | Sterimol/B3: 3.81996 | |||
| Sterimol/B4: 6.67817 | Sterimol/L: 22.1321 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 737.106 | Positive charged surface: 542.09 | Negative charged surface: 195.017 | Volume: 392.125 | |||
| Hydrophobic surface: 412.659 | Hydrophilic surface: 324.447 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 3 | |||
| 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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