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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-/m0/s1 |
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Potential Energy Epot(MMFF94)=136.818 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: 0.0656166 | Sterimol/B1: 2.25627 | Sterimol/B2: 3.51583 | Sterimol/B3: 5.03366 | |||
| Sterimol/B4: 8.18564 | Sterimol/L: 19.0095 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.371 | Positive charged surface: 465.071 | Negative charged surface: 241.3 | Volume: 424.125 | |||
| Hydrophobic surface: 623.628 | Hydrophilic surface: 82.743 | |||||
| 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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