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| SMILES: | S(=O)(=O)(N(C)C)c1ccc(N(C(C(=O)NC2CCCCC2)c2ccccc2)C(=O)c2ncc nc2)cc1 |
| InChI: | InChI=1/C27H31N5O4S/c1-31(2)37(35,36)23-15-13-22(14-16-23)32(27(34)24-19-28-17-18-29-24)25(20-9-5-3-6-10-20)26(33)30-21-11-7-4-8-12-21/h3,5-6,9-10,13-19,21,25H,4,7-8,11-12H2,1-2H3,(H,30,33)/t25-/m1/s1 |
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Potential Energy Epot(MMFF94)=173.285 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 521.642 g/mol | logS: -4.21069 | SlogP: 3.6594 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.138026 | Sterimol/B1: 4.76714 | Sterimol/B2: 5.34858 | Sterimol/B3: 6.02006 | |||
| Sterimol/B4: 6.71491 | Sterimol/L: 18.9087 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 770.512 | Positive charged surface: 566.039 | Negative charged surface: 204.474 | Volume: 482.75 | |||
| Hydrophobic surface: 651.56 | Hydrophilic surface: 118.952 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.