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| SMILES: | S(=O)(=O)(N(CC)c1ccccc1)c1cc(ccc1)C(=O)NCC1(N(C)C)CCCCC1 |
| InChI: | InChI=1/C24H33N3O3S/c1-4-27(21-13-7-5-8-14-21)31(29,30)22-15-11-12-20(18-22)23(28)25-19-24(26(2)3)16-9-6-10-17-24/h5,7-8,11-15,18H,4,6,9-10,16-17,19H2,1-3H3,(H,25,28) |
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Potential Energy Epot(MMFF94)=125.388 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 443.612 g/mol | logS: -4.96467 | SlogP: 3.8961 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102182 | Sterimol/B1: 2.69688 | Sterimol/B2: 3.27241 | Sterimol/B3: 5.99408 | |||
| Sterimol/B4: 6.60042 | Sterimol/L: 18.5668 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.737 | Positive charged surface: 454.455 | Negative charged surface: 252.282 | Volume: 430.75 | |||
| Hydrophobic surface: 604.03 | Hydrophilic surface: 102.707 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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