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| SMILES: | S(CC(=O)NC1CCCCC1)C1=Nc2c(cccc2)C(=O)N1C(C)c1ccccc1 |
| InChI: | InChI=1/C24H27N3O2S/c1-17(18-10-4-2-5-11-18)27-23(29)20-14-8-9-15-21(20)26-24(27)30-16-22(28)25-19-12-6-3-7-13-19/h2,4-5,8-11,14-15,17,19H,3,6-7,12-13,16H2,1H3,(H,25,28)/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=72.0766 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.565 g/mol | logS: -6.87212 | SlogP: 5.1687 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0722151 | Sterimol/B1: 2.20662 | Sterimol/B2: 4.20939 | Sterimol/B3: 7.14422 | |||
| Sterimol/B4: 9.02787 | Sterimol/L: 18.0692 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.576 | Positive charged surface: 455.986 | Negative charged surface: 250.59 | Volume: 409.125 | |||
| Hydrophobic surface: 604.741 | Hydrophilic surface: 101.835 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.