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| SMILES: | S(CCC(NC(=O)C(NC(=O)C(NC(=O)C)CC(=O)[O-])Cc1ccc(O)cc1)C(=O)N CC(=O)N)C |
| InChI: | InChI=1/C22H31N5O8S/c1-12(28)25-17(10-19(31)32)22(35)27-16(9-13-3-5-14(29)6-4-13)21(34)26-15(7-8-36-2)20(33)24-11-18(23)30/h3-6,15-17,29H,7-11H2,1-2H3,(H2,23,30)(H,24,33)(H,25,28)(H,26,34)(H,27,35)(H,31,32)/p-1/t15-,16+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=48.5745 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 524.575 g/mol | logS: -3.36602 | SlogP: -3.09643 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.173774 | Sterimol/B1: 4.36591 | Sterimol/B2: 4.93475 | Sterimol/B3: 7.07895 | |||
| Sterimol/B4: 9.83456 | Sterimol/L: 19.1031 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 821.711 | Positive charged surface: 489.014 | Negative charged surface: 332.697 | Volume: 469.375 | |||
| Hydrophobic surface: 428.449 | Hydrophilic surface: 393.262 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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