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| SMILES: | S1C2N(C(=O)C2NC(=O)C(O)c2ccccc2)C(C(=O)[O-])=C(C1)CSc1nnnn1C S(=O)(=O)[O-] |
| InChI: | InChI=1/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/p-2/t11-,13+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=84.5942 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 540.558 g/mol | logS: -4.46223 | SlogP: -2.2327 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0849345 | Sterimol/B1: 2.52115 | Sterimol/B2: 3.64133 | Sterimol/B3: 5.65352 | |||
| Sterimol/B4: 8.52009 | Sterimol/L: 18.4083 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 750.803 | Positive charged surface: 273.62 | Negative charged surface: 416.869 | Volume: 415.875 | |||
| Hydrophobic surface: 327.101 | Hydrophilic surface: 423.702 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 5 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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