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| SMILES: | S(=O)(=O)(N(Cc1ccccc1)c1ccccc1OC)c1cc(ccc1)C(=O)NC1CCCc2c1cc cc2 |
| InChI: | InChI=1/C31H30N2O4S/c1-37-30-20-8-7-19-29(30)33(22-23-11-3-2-4-12-23)38(35,36)26-16-9-15-25(21-26)31(34)32-28-18-10-14-24-13-5-6-17-27(24)28/h2-9,11-13,15-17,19-21,28H,10,14,18,22H2,1H3,(H,32,34)/t28-/m0/s1 |
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Potential Energy Epot(MMFF94)=128.63 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 526.657 g/mol | logS: -7.75547 | SlogP: 6.25997 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0860573 | Sterimol/B1: 3.76548 | Sterimol/B2: 3.80876 | Sterimol/B3: 6.11102 | |||
| Sterimol/B4: 8.14491 | Sterimol/L: 20.8276 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 802.029 | Positive charged surface: 486.759 | Negative charged surface: 315.27 | Volume: 500.875 | |||
| Hydrophobic surface: 730.082 | Hydrophilic surface: 71.947 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.