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| SMILES: | s1ccnc1NC(=O)C[NH+]1CCC(NC(=O)COC)CC1 |
| InChI: | InChI=1/C13H20N4O3S/c1-20-9-12(19)15-10-2-5-17(6-3-10)8-11(18)16-13-14-4-7-21-13/h4,7,10H,2-3,5-6,8-9H2,1H3,(H,15,19)(H,14,16,18)/p+1 |
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Potential Energy Epot(MMFF94)=33.8513 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 313.402 g/mol | logS: -1.79943 | SlogP: -1.1085 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0363718 | Sterimol/B1: 2.871 | Sterimol/B2: 3.38035 | Sterimol/B3: 3.4978 | |||
| Sterimol/B4: 6.14011 | Sterimol/L: 19.6266 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 576.481 | Positive charged surface: 432.936 | Negative charged surface: 143.545 | Volume: 291.375 | |||
| Hydrophobic surface: 423.457 | Hydrophilic surface: 153.024 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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