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| SMILES: | S(CC(=O)NC1CC2N(CC1)C(=O)C(NC2=O)Cc1c2c([nH]c1)cccc2)CC(=O)[ O-] |
| InChI: | InChI=1/C21H24N4O5S/c26-18(10-31-11-19(27)28)23-13-5-6-25-17(8-13)20(29)24-16(21(25)30)7-12-9-22-15-4-2-1-3-14(12)15/h1-4,9,13,16-17,22H,5-8,10-11H2,(H,23,26)(H,24,29)(H,27,28)/p-1/t13-,16+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=100.491 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 443.504 g/mol | logS: -4.07092 | SlogP: -0.83233 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0409458 | Sterimol/B1: 3.08839 | Sterimol/B2: 3.82617 | Sterimol/B3: 4.50011 | |||
| Sterimol/B4: 5.95257 | Sterimol/L: 22.2208 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.024 | Positive charged surface: 405.917 | Negative charged surface: 297.475 | Volume: 396.75 | |||
| Hydrophobic surface: 406.535 | Hydrophilic surface: 301.489 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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: 1 | ||||
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