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| SMILES: | S(=O)(=O)([O-])c1cc(N=Nc2ccc(cc2)C(=O)Nc2cc3c(cc(S(=O)(=O)[O -])cc3)cc2)c(O)c2c1cccc2 |
| InChI: | InChI=1/C27H19N3O8S2/c31-26-23-4-2-1-3-22(23)25(40(36,37)38)15-24(26)30-29-19-9-5-16(6-10-19)27(32)28-20-11-7-18-14-21(39(33,34)35)12-8-17(18)13-20/h1-15,31H,(H,28,32)(H,33,34,35)(H,36,37,38)/p-2/b30-29+ |
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Potential Energy Epot(MMFF94)=119.768 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 575.578 g/mol | logS: -8.88466 | SlogP: 5.1745 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0182503 | Sterimol/B1: 3.48068 | Sterimol/B2: 3.58288 | Sterimol/B3: 4.18542 | |||
| Sterimol/B4: 6.52598 | Sterimol/L: 26.6084 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 833.963 | Positive charged surface: 320.525 | Negative charged surface: 492.233 | Volume: 472.125 | |||
| Hydrophobic surface: 538.402 | Hydrophilic surface: 295.561 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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