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| SMILES: | S(=O)(=O)(CC(=O)N1CC(N(S(=O)(=O)C)CC1)C(=O)NC1CCCNC1=O)c1ccc cc1 |
| InChI: | InChI=1/C19H26N4O7S2/c1-31(27,28)23-11-10-22(17(24)13-32(29,30)14-6-3-2-4-7-14)12-16(23)19(26)21-15-8-5-9-20-18(15)25/h2-4,6-7,15-16H,5,8-13H2,1H3,(H,20,25)(H,21,26)/t15-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=107.189 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 486.57 g/mol | logS: -2.52255 | SlogP: -1.6725 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0567611 | Sterimol/B1: 2.28999 | Sterimol/B2: 2.70755 | Sterimol/B3: 5.04645 | |||
| Sterimol/B4: 8.47872 | Sterimol/L: 20.7024 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.07 | Positive charged surface: 442.315 | Negative charged surface: 265.756 | Volume: 407.625 | |||
| Hydrophobic surface: 496.544 | Hydrophilic surface: 211.526 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.