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| SMILES: | S(=O)(=O)(N(C(=O)NC(=O)Nc1ccccc1)C1CCCCC1)c1ccc(cc1)C |
| InChI: | InChI=1/C21H25N3O4S/c1-16-12-14-19(15-13-16)29(27,28)24(18-10-6-3-7-11-18)21(26)23-20(25)22-17-8-4-2-5-9-17/h2,4-5,8-9,12-15,18H,3,6-7,10-11H2,1H3,(H2,22,23,25,26) |
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Potential Energy Epot(MMFF94)=52.7686 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.514 g/mol | logS: -5.54274 | SlogP: 4.26012 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0966655 | Sterimol/B1: 2.76211 | Sterimol/B2: 2.81934 | Sterimol/B3: 6.35601 | |||
| Sterimol/B4: 9.09055 | Sterimol/L: 17.8712 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 656.942 | Positive charged surface: 383.906 | Negative charged surface: 273.036 | Volume: 384.375 | |||
| Hydrophobic surface: 548.18 | Hydrophilic surface: 108.762 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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Ions/Tautomers related molecules: no related molecules available.