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| SMILES: | S=C(NCC)N1C2=C(N=C(NC2=O)N)NCC1CNc1ccc(cc1)C(=O)NC(CCC(=O)[O -])C(=O)[O-] |
| InChI: | InChI=1/C22H28N8O6S/c1-2-24-22(37)30-13(10-26-17-16(30)19(34)29-21(23)28-17)9-25-12-5-3-11(4-6-12)18(33)27-14(20(35)36)7-8-15(31)32/h3-6,13-14,25H,2,7-10H2,1H3,(H,24,37)(H,27,33)(H,31,32)(H,35,36)(H4,23,26,28,29,34)/p-2/t13-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=70.6987 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 530.566 g/mol | logS: -4.97169 | SlogP: -3.7413 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.077403 | Sterimol/B1: 2.40947 | Sterimol/B2: 4.49464 | Sterimol/B3: 5.34615 | |||
| Sterimol/B4: 8.58455 | Sterimol/L: 20.5462 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 770.998 | Positive charged surface: 458.11 | Negative charged surface: 312.888 | Volume: 462.75 | |||
| Hydrophobic surface: 284.665 | Hydrophilic surface: 486.333 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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