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| SMILES: | S(=O)(=O)(N(CCCc1nc2c(nc1)N=C(NC2=O)N)c1ccc(cc1)C(=O)[O-])c1 ccc(cc1)C |
| InChI: | InChI=1/C23H22N6O5S/c1-14-4-10-18(11-5-14)35(33,34)29(17-8-6-15(7-9-17)22(31)32)12-2-3-16-13-25-20-19(26-16)21(30)28-23(24)27-20/h4-11,13H,2-3,12H2,1H3,(H,31,32)(H3,24,25,27,28,30)/p-1 |
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Potential Energy Epot(MMFF94)=60.8011 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 493.524 g/mol | logS: -4.71181 | SlogP: 0.66619 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0547689 | Sterimol/B1: 2.25282 | Sterimol/B2: 3.49787 | Sterimol/B3: 5.1425 | |||
| Sterimol/B4: 11.8324 | Sterimol/L: 19.2326 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 758.869 | Positive charged surface: 430.075 | Negative charged surface: 328.794 | Volume: 433.75 | |||
| Hydrophobic surface: 400.912 | Hydrophilic surface: 357.957 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 2 | 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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