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| SMILES: | S1CC2C3(NC(=O)NC3=O)C(C1)C([NH+](C)C2c1ccccc1)c1ccccc1 |
| InChI: | InChI=1/C22H23N3O2S/c1-25-18(14-8-4-2-5-9-14)16-12-28-13-17(19(25)15-10-6-3-7-11-15)22(16)20(26)23-21(27)24-22/h2-11,16-19H,12-13H2,1H3,(H2,23,24,26,27)/p+1/t16-,17+,18-,19+,22- |
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Potential Energy Epot(MMFF94)=64.629 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.519 g/mol | logS: -4.992 | SlogP: 1.7457 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.512849 | Sterimol/B1: 2.13611 | Sterimol/B2: 5.43198 | Sterimol/B3: 6.53066 | |||
| Sterimol/B4: 7.88704 | Sterimol/L: 12.5396 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 575.368 | Positive charged surface: 359.176 | Negative charged surface: 216.192 | Volume: 372.25 | |||
| Hydrophobic surface: 418.082 | Hydrophilic surface: 157.286 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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