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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)=91.6832 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: 0.0514602 | Sterimol/B1: 2.06637 | Sterimol/B2: 2.74189 | Sterimol/B3: 6.19087 | |||
| Sterimol/B4: 7.04729 | Sterimol/L: 20.8972 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.003 | Positive charged surface: 478.278 | Negative charged surface: 177.294 | Volume: 379.5 | |||
| Hydrophobic surface: 349.301 | Hydrophilic surface: 328.702 | |||||
| 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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