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| SMILES: | S1C(=CC(C2CCCCC12SCC1SC(=NC1)N)c1ccccc1)c1ccccc1 |
| InChI: | InChI=1/C25H28N2S3/c26-24-27-16-20(29-24)17-28-25-14-8-7-13-22(25)21(18-9-3-1-4-10-18)15-23(30-25)19-11-5-2-6-12-19/h1-6,9-12,15,20-22H,7-8,13-14,16-17H2,(H2,26,27)/t20-,21-,22+,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=101.37 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.711 g/mol | logS: -8.73801 | SlogP: 6.6079 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.236507 | Sterimol/B1: 2.67794 | Sterimol/B2: 2.87466 | Sterimol/B3: 7.2543 | |||
| Sterimol/B4: 10.8324 | Sterimol/L: 17.265 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 715.9 | Positive charged surface: 451.07 | Negative charged surface: 264.83 | Volume: 431.375 | |||
| Hydrophobic surface: 560.811 | Hydrophilic surface: 155.089 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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.