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| SMILES: | S(CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])c1cc(cc(O)c 1O)CC(NC(=O)CC[NH3+])C(=O)[O-] |
| InChI: | InChI=1/C22H31N5O11S/c23-4-3-17(30)26-12(22(37)38)5-10-6-14(28)19(33)15(7-10)39-9-13(20(34)25-8-18(31)32)27-16(29)2-1-11(24)21(35)36/h6-7,11-13,28,33H,1-5,8-9,23-24H2,(H,25,34)(H,26,30)(H,27,29)(H,31,32)(H,35,36)(H,37,38)/p-1/t11-,12-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=64.6665 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 572.572 g/mol | logS: -2.30354 | SlogP: -7.90943 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0399511 | Sterimol/B1: 3.42248 | Sterimol/B2: 3.9314 | Sterimol/B3: 5.129 | |||
| Sterimol/B4: 11.1378 | Sterimol/L: 23.7362 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 900.295 | Positive charged surface: 551.023 | Negative charged surface: 349.272 | Volume: 488.5 | |||
| Hydrophobic surface: 310.427 | Hydrophilic surface: 589.868 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 6 | Basic groups: 2 | |||
| 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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