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| SMILES: | S(=O)(=O)(N1CCN(CC1)CC(=O)NC1CCCc2c1cccc2)c1ccc(cc1C)C |
| InChI: | InChI=1/C24H31N3O3S/c1-18-10-11-23(19(2)16-18)31(29,30)27-14-12-26(13-15-27)17-24(28)25-22-9-5-7-20-6-3-4-8-21(20)22/h3-4,6,8,10-11,16,22H,5,7,9,12-15,17H2,1-2H3,(H,25,28)/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=137.459 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 441.596 g/mol | logS: -4.82089 | SlogP: 2.89901 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0953461 | Sterimol/B1: 2.38735 | Sterimol/B2: 2.47921 | Sterimol/B3: 6.72493 | |||
| Sterimol/B4: 8.67912 | Sterimol/L: 17.2909 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 696.412 | Positive charged surface: 456.975 | Negative charged surface: 239.437 | Volume: 422.5 | |||
| Hydrophobic surface: 607.134 | Hydrophilic surface: 89.278 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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