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| SMILES: | S(=O)(=O)(NC1CC(N(CC1)C(=O)COCC(=O)[O-])C(=O)NC(Cc1c2c([nH]c 1)cccc2)C(=O)N)c1ncn(c1)C |
| InChI: | InChI=1/C25H31N7O8S/c1-31-11-21(28-14-31)41(38,39)30-16-6-7-32(22(33)12-40-13-23(34)35)20(9-16)25(37)29-19(24(26)36)8-15-10-27-18-5-3-2-4-17(15)18/h2-5,10-11,14,16,19-20,27,30H,6-9,12-13H2,1H3,(H2,26,36)(H,29,37)(H,34,35)/p-1/t16-,19+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=98.873 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 588.622 g/mol | logS: -3.62064 | SlogP: -2.12223 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.115547 | Sterimol/B1: 3.48854 | Sterimol/B2: 5.23986 | Sterimol/B3: 6.8719 | |||
| Sterimol/B4: 11.2795 | Sterimol/L: 18.2487 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 864.131 | Positive charged surface: 540.541 | Negative charged surface: 321.271 | Volume: 513.25 | |||
| Hydrophobic surface: 512.13 | Hydrophilic surface: 352.001 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 2 | 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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