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| SMILES: | s1c2cc(ccc2nc1NC(=O)CN1C(=O)C2(NC1=O)CCCCC2C)CC |
| InChI: | InChI=1/C20H24N4O3S/c1-3-13-7-8-14-15(10-13)28-18(21-14)22-16(25)11-24-17(26)20(23-19(24)27)9-5-4-6-12(20)2/h7-8,10,12H,3-6,9,11H2,1-2H3,(H,23,27)(H,21,22,25)/t12-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=47.5864 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.503 g/mol | logS: -5.97982 | SlogP: 3.29787 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0494425 | Sterimol/B1: 3.60346 | Sterimol/B2: 3.93433 | Sterimol/B3: 4.36784 | |||
| Sterimol/B4: 5.50331 | Sterimol/L: 19.5066 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.956 | Positive charged surface: 422.812 | Negative charged surface: 223.145 | Volume: 368.5 | |||
| Hydrophobic surface: 466.371 | Hydrophilic surface: 179.585 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.