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| SMILES: | S(=O)(=O)(N(CC1OCCC1)Cc1cc(OC)ccc1)c1ccc(S(=O)(=O)N(Cc2ccccc 2)CC)cc1 |
| InChI: | InChI=1/C28H34N2O6S2/c1-3-29(20-23-9-5-4-6-10-23)37(31,32)27-14-16-28(17-15-27)38(33,34)30(22-26-13-8-18-36-26)21-24-11-7-12-25(19-24)35-2/h4-7,9-12,14-17,19,26H,3,8,13,18,20-22H2,1-2H3/t26-/m1/s1 |
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Potential Energy Epot(MMFF94)=101.245 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 558.72 g/mol | logS: -5.82041 | SlogP: 4.8087 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0325712 | Sterimol/B1: 2.60288 | Sterimol/B2: 3.99534 | Sterimol/B3: 4.46612 | |||
| Sterimol/B4: 10.6117 | Sterimol/L: 22.2948 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 817.092 | Positive charged surface: 518.427 | Negative charged surface: 298.665 | Volume: 514 | |||
| Hydrophobic surface: 684.939 | Hydrophilic surface: 132.153 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.