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| SMILES: | s1cccc1C(=O)NC1C2N(CC1)C(=O)C(NC2=O)Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C21H20N4O3S/c26-19(17-6-3-9-29-17)23-15-7-8-25-18(15)20(27)24-16(21(25)28)10-12-11-22-14-5-2-1-4-13(12)14/h1-6,9,11,15-16,18,22H,7-8,10H2,(H,23,26)(H,24,27)/t15-,16+,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=104.962 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.482 g/mol | logS: -4.19555 | SlogP: 1.66977 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0508008 | Sterimol/B1: 3.22934 | Sterimol/B2: 4.68685 | Sterimol/B3: 4.86975 | |||
| Sterimol/B4: 5.17109 | Sterimol/L: 20.0798 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 653.804 | Positive charged surface: 350.104 | Negative charged surface: 299.519 | Volume: 368.25 | |||
| Hydrophobic surface: 484.063 | Hydrophilic surface: 169.741 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.