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| SMILES: | s1cccc1CC(NC(=O)C1N(CCC(NC(=O)COC)C1)C(=O)COC)C(=O)N |
| InChI: | InChI=1/C19H28N4O6S/c1-28-10-16(24)21-12-5-6-23(17(25)11-29-2)15(8-12)19(27)22-14(18(20)26)9-13-4-3-7-30-13/h3-4,7,12,14-15H,5-6,8-11H2,1-2H3,(H2,20,26)(H,21,24)(H,22,27)/t12-,14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=139.384 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.521 g/mol | logS: -2.75452 | SlogP: -0.97073 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.228138 | Sterimol/B1: 3.66758 | Sterimol/B2: 4.36801 | Sterimol/B3: 6.32728 | |||
| Sterimol/B4: 8.70792 | Sterimol/L: 17.2033 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.156 | Positive charged surface: 519.378 | Negative charged surface: 191.778 | Volume: 401.625 | |||
| Hydrophobic surface: 536.55 | Hydrophilic surface: 174.606 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.