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| SMILES: | S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(=O)NC1CCCCC1)c1ccc(cc1)C |
| InChI: | InChI=1/C27H30N2O3S/c1-21-16-18-24(19-17-21)33(31,32)29(20-22-10-4-2-5-11-22)26-15-9-8-14-25(26)27(30)28-23-12-6-3-7-13-23/h2,4-5,8-11,14-19,23H,3,6-7,12-13,20H2,1H3,(H,28,30) |
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Potential Energy Epot(MMFF94)=101.976 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 462.614 g/mol | logS: -6.98139 | SlogP: 5.71942 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.167189 | Sterimol/B1: 3.96626 | Sterimol/B2: 4.9981 | Sterimol/B3: 6.31223 | |||
| Sterimol/B4: 6.98392 | Sterimol/L: 18.2651 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.599 | Positive charged surface: 439.78 | Negative charged surface: 259.819 | Volume: 450.5 | |||
| Hydrophobic surface: 653.545 | Hydrophilic surface: 46.054 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.