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| SMILES: | S1CC2NC(=O)NC2C1CCCCC(=O)NCCCCC([NH3+])C(=O)N |
| InChI: | InChI=1/C16H29N5O3S/c17-10(15(18)23)5-3-4-8-19-13(22)7-2-1-6-12-14-11(9-25-12)20-16(24)21-14/h10-12,14H,1-9,17H2,(H2,18,23)(H,19,22)(H2,20,21,24)/p+1/t10-,11-,12-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=15.703 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.514 g/mol | logS: -2.10453 | SlogP: -0.9055 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0259426 | Sterimol/B1: 2.56003 | Sterimol/B2: 3.32695 | Sterimol/B3: 5.27478 | |||
| Sterimol/B4: 5.98299 | Sterimol/L: 22.0766 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.615 | Positive charged surface: 535.873 | Negative charged surface: 153.742 | Volume: 358.875 | |||
| Hydrophobic surface: 339.796 | Hydrophilic surface: 349.819 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | 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: 1 | ||||
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