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| SMILES: | ClCCN(S(=O)(=O)c1ccc(N=Nc2c3c(cc(S(=O)(=O)[O-])c2O)cc(S(=O)( =O)[O-])cc3)cc1)CCCl |
| InChI: | InChI=1/C20H19Cl2N3O9S3/c21-7-9-25(10-8-22)35(27,28)15-3-1-14(2-4-15)23-24-19-17-6-5-16(36(29,30)31)11-13(17)12-18(20(19)26)37(32,33)34/h1-6,11-12,26H,7-10H2,(H,29,30,31)(H,32,33,34)/p-2/b24-23+ |
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Potential Energy Epot(MMFF94)=71.0929 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 610.472 g/mol | logS: -6.48091 | SlogP: 3.2373 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0636325 | Sterimol/B1: 3.54418 | Sterimol/B2: 4.09039 | Sterimol/B3: 6.40416 | |||
| Sterimol/B4: 9.28592 | Sterimol/L: 17.8568 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 785.74 | Positive charged surface: 240.618 | Negative charged surface: 535.604 | Volume: 453 | |||
| Hydrophobic surface: 345.312 | Hydrophilic surface: 440.428 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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: 2 | Oprea's lead like rule: 0 | ||||
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