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| SMILES: | S(=O)(=O)(N1CCN(S(=O)(=O)c2ccccc2)CC1C(=O)NC1C2CC(C1)CC2)c1c cccc1 |
| InChI: | InChI=1/C24H29N3O5S2/c28-24(25-22-16-18-11-12-19(22)15-18)23-17-26(33(29,30)20-7-3-1-4-8-20)13-14-27(23)34(31,32)21-9-5-2-6-10-21/h1-10,18-19,22-23H,11-17H2,(H,25,28)/t18-,19+,22-,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=135.959 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 503.644 g/mol | logS: -4.89862 | SlogP: 2.0552 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.176155 | Sterimol/B1: 2.63689 | Sterimol/B2: 3.04587 | Sterimol/B3: 6.6594 | |||
| Sterimol/B4: 9.67596 | Sterimol/L: 17.4039 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 719.882 | Positive charged surface: 435.96 | Negative charged surface: 283.921 | Volume: 443.375 | |||
| Hydrophobic surface: 617.184 | Hydrophilic surface: 102.698 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.