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| SMILES: | S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)Nc1nc(Nc2ccc(S(=O) ([O-])=[NH])cc2)ccn1 |
| InChI: | InChI=1/C26H24N6O5S2/c1-17-15-18-5-2-3-8-23(18)32(17)39(36,37)22-7-4-6-19(16-22)25(33)31-26-28-14-13-24(30-26)29-20-9-11-21(12-10-20)38(27,34)35/h2-14,16-17H,15H2,1H3,(H4,27,28,29,30,31,33,34,35)/p-1/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=60.7494 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 563.639 g/mol | logS: -7.29055 | SlogP: 3.58397 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0373366 | Sterimol/B1: 2.84727 | Sterimol/B2: 4.99398 | Sterimol/B3: 5.84967 | |||
| Sterimol/B4: 8.31713 | Sterimol/L: 20.093 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 822.118 | Positive charged surface: 422.65 | Negative charged surface: 399.468 | Volume: 487.5 | |||
| Hydrophobic surface: 555.029 | Hydrophilic surface: 267.089 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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