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| SMILES: | S(=O)(=O)(NCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1c2c(ccc1 )c(N(C)C)ccc2 |
| InChI: | InChI=1/C25H26N4O5S/c1-29(2)22-11-5-9-19-18(22)8-6-12-23(19)35(33,34)27-15-24(30)28-21(25(31)32)13-16-14-26-20-10-4-3-7-17(16)20/h3-12,14,21,26-27H,13,15H2,1-2H3,(H,28,30)(H,31,32)/p-1/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=85.2502 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 493.564 g/mol | logS: -5.57628 | SlogP: 1.14277 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.16917 | Sterimol/B1: 2.61432 | Sterimol/B2: 3.24103 | Sterimol/B3: 6.45125 | |||
| Sterimol/B4: 7.94719 | Sterimol/L: 17.6712 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.564 | Positive charged surface: 403.073 | Negative charged surface: 254.048 | Volume: 448.625 | |||
| Hydrophobic surface: 434.248 | Hydrophilic surface: 230.316 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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