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| SMILES: | s1cc(cc1)-c1cc2c(NC(=O)C3N(CCC(NC(=O)c4n(ccc4)C)C3)C2=O)cc1 |
| InChI: | InChI=1/C23H22N4O3S/c1-26-8-2-3-19(26)21(28)24-16-6-9-27-20(12-16)22(29)25-18-5-4-14(11-17(18)23(27)30)15-7-10-31-13-15/h2-5,7-8,10-11,13,16,20H,6,9,12H2,1H3,(H,24,28)(H,25,29)/t16-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.0216 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 434.52 g/mol | logS: -4.83908 | SlogP: 3.4681 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0551435 | Sterimol/B1: 2.78036 | Sterimol/B2: 4.08754 | Sterimol/B3: 5.46968 | |||
| Sterimol/B4: 5.59981 | Sterimol/L: 21.7192 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.409 | Positive charged surface: 380.984 | Negative charged surface: 308.425 | Volume: 395.875 | |||
| Hydrophobic surface: 545.001 | Hydrophilic surface: 144.408 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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.