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| SMILES: | S(=O)(=O)(N1CCCC1C(=O)NNC(=O)C([NH3+])Cc1ccccc1)c1ccc(cc1)C |
| InChI: | InChI=1/C21H26N4O4S/c1-15-9-11-17(12-10-15)30(28,29)25-13-5-8-19(25)21(27)24-23-20(26)18(22)14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18-19H,5,8,13-14,22H2,1H3,(H,23,26)(H,24,27)/p+1/t18-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=72.5778 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 431.537 g/mol | logS: -4.27814 | SlogP: 0.14869 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0543193 | Sterimol/B1: 2.48598 | Sterimol/B2: 2.74722 | Sterimol/B3: 5.92573 | |||
| Sterimol/B4: 8.24055 | Sterimol/L: 20.6539 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.511 | Positive charged surface: 438.103 | Negative charged surface: 268.408 | Volume: 402 | |||
| Hydrophobic surface: 525.501 | Hydrophilic surface: 181.01 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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