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| SMILES: | S(C=1C(C2N(C(=O)C2C(O)C)C=1C(=O)[O-])C)C1CC([NH2+]C1)C(O)CC[ NH2+]C |
| InChI: | InChI=1/C18H29N3O5S/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26)/p+1/t8-,9+,10+,11-,12-,13+,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=88.3173 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.52 g/mol | logS: -1.63967 | SlogP: -3.8129 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0419845 | Sterimol/B1: 2.16399 | Sterimol/B2: 3.66494 | Sterimol/B3: 4.0115 | |||
| Sterimol/B4: 7.06421 | Sterimol/L: 20.9163 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 662.965 | Positive charged surface: 461.514 | Negative charged surface: 168.105 | Volume: 376 | |||
| Hydrophobic surface: 344.257 | Hydrophilic surface: 318.708 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 7 | ||||||
| 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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