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| SMILES: | s1c2N=CN(CC(=O)NC3CCCC(C)C3C)C(=O)c2cc1-c1ccccc1 |
| InChI: | InChI=1/C22H25N3O2S/c1-14-7-6-10-18(15(14)2)24-20(26)12-25-13-23-21-17(22(25)27)11-19(28-21)16-8-4-3-5-9-16/h3-5,8-9,11,13-15,18H,6-7,10,12H2,1-2H3,(H,24,26)/t14-,15-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=72.8329 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.527 g/mol | logS: -6.70263 | SlogP: 4.4716 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0377476 | Sterimol/B1: 2.74724 | Sterimol/B2: 4.2541 | Sterimol/B3: 4.86425 | |||
| Sterimol/B4: 5.05163 | Sterimol/L: 20.8651 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.167 | Positive charged surface: 402.782 | Negative charged surface: 263.385 | Volume: 380.375 | |||
| Hydrophobic surface: 524.576 | Hydrophilic surface: 141.591 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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.