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| SMILES: | S(=O)([O-])(=[NH])c1cc([N+](=O)[O-])c(OCCCOc2ccc(S(=O)([O-]) =[NH])cc2[N+](=O)[O-])cc1 |
| InChI: | InChI=1/C15H14N4O10S2/c16-30(24,25)10-2-4-14(12(8-10)18(20)21)28-6-1-7-29-15-5-3-11(31(17,26)27)9-13(15)19(22)23/h2-5,8-9H,1,6-7H2,(H2-2,16,17,24,25,26,27)/q-2 |
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Potential Energy Epot(MMFF94)=93.6321 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 474.427 g/mol | logS: -5.56421 | SlogP: 1.2941 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.017859 | Sterimol/B1: 2.91192 | Sterimol/B2: 3.12946 | Sterimol/B3: 3.59012 | |||
| Sterimol/B4: 6.66949 | Sterimol/L: 21.0885 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.724 | Positive charged surface: 248.643 | Negative charged surface: 443.081 | Volume: 354.625 | |||
| Hydrophobic surface: 318.32 | Hydrophilic surface: 373.404 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 0 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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