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| SMILES: | s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3c(cccc3)C2=O)cc1 |
| InChI: | InChI=1/C23H22N4O5S2/c28-20(8-2-1-5-14-27-21(29)18-6-3-4-7-19(18)22(27)30)25-16-9-11-17(12-10-16)34(31,32)26-23-24-13-15-33-23/h3-4,6-7,9-13,15H,1-2,5,8,14H2,(H,24,26)(H,25,28) |
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Potential Energy Epot(MMFF94)=59.0507 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 498.584 g/mol | logS: -5.5516 | SlogP: 3.739 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0279499 | Sterimol/B1: 3.32058 | Sterimol/B2: 3.80683 | Sterimol/B3: 4.66856 | |||
| Sterimol/B4: 5.68999 | Sterimol/L: 24.5577 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 783.458 | Positive charged surface: 448.517 | Negative charged surface: 334.941 | Volume: 428 | |||
| Hydrophobic surface: 550.567 | Hydrophilic surface: 232.891 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.