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| SMILES: | S=C/C(/C=C/1\C23C(CC=CC2)(C=CC=C3)\C(\CC\1)=C\C=C(/C(CC)C)\C )=C\C |
| InChI: | InChI=1/C27H34S/c1-5-21(3)22(4)11-12-24-13-14-25(19-23(6-2)20-28)27-17-9-7-15-26(24,27)16-8-10-18-27/h6-12,15,17,19-21H,5,13-14,16,18H2,1-4H3/b22-11+,23-6+,24-12+,25-19+/t21-,26-,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=159.555 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.635 g/mol | logS: -9.02089 | SlogP: 8.0202 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.129702 | Sterimol/B1: 3.32875 | Sterimol/B2: 4.82094 | Sterimol/B3: 5.58562 | |||
| Sterimol/B4: 7.62438 | Sterimol/L: 16.1328 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 671.112 | Positive charged surface: 431.082 | Negative charged surface: 240.031 | Volume: 421.875 | |||
| Hydrophobic surface: 518.306 | Hydrophilic surface: 152.806 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.